RMG Output

Species (886)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)
StructureLabelSMILESMW
(g/mol)
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.90 37.90 5.44 5.28 5.08 5.03
Thermo library: primaryThermoLibrary
F(37) F(37) [F] 19.00
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.43 53.16 9.02 12.02 18.22 21.43
Thermo library: CHOF_G4
CH3F(39) CH3F(39) CF 34.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.53 53.41 8.27 9.39 11.48 12.50
Thermo library: halogens
CHF(40) CHF(40) [CH]F 32.02
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.86 58.88 10.28 13.86 19.82 22.45
Thermo library: CHOF_G4
CH2F2(41) CH2F2(41) FCF 52.02
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.46 62.01 12.15 16.44 21.66 23.58
Thermo library: CHOF_G4
CHF3(42) CHF3(42) FC(F)F 70.01
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.23 57.51 9.32 11.11 12.96 13.45
Thermo library: halogens
CF2(43) CF2(43) F[C]F 50.01
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-223.07 62.51 14.55 19.15 23.74 24.76
Thermo library: CHOF_G4
CF4(44) CF4(44) FC(F)(F)F 88.00
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.74 63.22 11.87 15.12 18.26 19.10
Thermo library: CHOF_G4
CF3(45) CF3(45) F[C](F)F 69.01
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.67 56.26 9.56 11.66 15.22 17.05
Thermo library: CHOF_G4
CH2F(46) CH2F(46) [CH2]F 33.02
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.92 69.70 15.28 19.76 23.91 24.86
Thermo library: CHOF_G4
CF3O(48) CF3O(48) [O]C(F)(F)F 85.01
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.20 61.82 11.21 14.38 17.74 18.80
Thermo library: CHOF_G4
CF2O(49) CF2O(49) O=C(F)F 66.01
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.97 50.91 7.19 7.70 8.55 8.83
Thermo library: halogens
CF(50) CF(50) [C]F 31.01
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.02 59.44 9.20 10.66 12.52 13.21
Thermo library: CHOF_G4
CFO(51) CFO(51) O=[C]F 47.01
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.90 63.24 14.17 20.32 30.56 35.60
Thermo library: CHOF_G4
C2H5F(52) C2H5F(52) CCF 48.06
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.39 77.21 19.90 25.74 32.19 34.30
Thermo library: CHOF_G4
C2HF4(54) C2HF4(54) F[CH]C(F)(F)F 101.02
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.80 69.81 16.34 21.35 27.15 29.20
Thermo library: CHOF_G4
CHFCF2(55) CHFCF2(55) FC=C(F)F 82.02
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.89 60.25 11.92 16.77 23.81 27.06
Thermo library: CHOF_G4
CH2CHF(56) CH2CHF(56) C=CF 46.04
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.51 63.23 13.93 19.18 25.57 28.14
Thermo library: CHOF_G4
CH2CF2(57) CH2CF2(57) C=C(F)F 64.03
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.50 54.77 11.91 14.56 17.39 18.65
Thermo library: CHOF_G4
C2HF(58) C2HF(58) C#CF 44.03
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.01 64.21 13.90 19.03 25.58 28.23
Thermo library: Fluorine
C2H2F2(59) C2H2F2(59) FC=CF 64.03
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.66 59.84 14.56 16.39 18.72 19.65
Thermo library: CHOF_G4
C2F2(60) C2F2(60) FC#CF 62.02
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.88 67.90 14.10 18.85 27.25 31.12
Thermo library: CHOF_G4
C2H4F(62) C2H4F(62) [CH2]CF 47.05
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.29 65.43 14.18 18.87 27.01 31.04
Thermo library: CHOF_G4
C2H4F(63) C2H4F(63) C[CH]F 47.05
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.49 68.73 15.89 21.38 28.90 32.12
Thermo library: CHOF_G4
C2H3F2(64) C2H3F2(64) [CH2]C(F)F 65.04
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.99 69.40 16.03 21.08 28.69 32.06
Thermo library: CHOF_G4
C2H3F2(65) C2H3F2(65) C[C](F)F 65.04
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.44 72.39 16.22 21.12 28.91 32.18
Thermo library: CHOF_G4
C2H3F2(66) C2H3F2(66) F[CH]CF 65.04
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.16 77.14 18.08 22.98 30.36 33.21
Thermo library: CHOF_G4
C2H2F3(67) C2H2F3(67) F[CH]C(F)F 83.03
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.22 74.45 18.66 23.40 30.38 33.25
Thermo library: CHOF_G4
C2H2F3(68) C2H2F3(68) FC[C](F)F 83.03
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.11 81.08 19.85 25.20 32.13 34.25
Thermo library: CHOF_G4
C2HF4(69) C2HF4(69) F[C](F)C(F)F 101.02
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.82 61.19 11.77 15.37 20.36 22.59
Thermo library: CHOF_G4
CH2CF(70) CH2CF(70) C=[C]F 45.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.03 61.38 12.02 15.71 20.55 22.66
Thermo library: CHOF_G4
C2H2F(71) C2H2F(71) [CH]=CF 45.04
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.92 67.06 13.47 17.12 21.79 23.56
Thermo library: CHOF_G4
C2HF2(72) C2HF2(72) F[C]=CF 63.03
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.90 66.14 13.84 17.86 22.21 23.67
Thermo library: CHOF_G4
CF2CH(73) CF2CH(73) [CH]=C(F)F 63.03
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.47 76.64 18.39 23.17 27.99 29.43
Thermo library: CHOF_G4
CF3CO(74) CF3CO(74) O=[C]C(F)(F)F 97.02
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.36 75.86 19.30 24.92 31.61 34.06
Thermo library: CHOF_G4
CF3CHO(75) CF3CHO(75) O=CC(F)(F)F 98.02
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.83 69.18 16.20 19.32 23.14 24.41
Thermo library: CHOF_G4
CF2CO(76) CF2CO(76) O=C=C(F)F 78.02
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-244.46 80.51 21.30 27.20 33.20 35.08
Thermo library: CHOF_G4
CF3COF(77) CF3COF(77) O=C(F)C(F)(F)F 116.01
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 48.41 7.50 8.21 8.89 9.13
Thermo library: primaryThermoLibrary
F2(78) F2(78) FF 38.00
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.18 67.29 14.98 19.80 25.84 28.11
Thermo library: CHOF_G4
CH2CFO(79) CH2CFO(79) [CH2]C(=O)F 61.04
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.09 67.54 16.32 22.71 32.34 36.63
Thermo library: CHOF_G4
C2H4F2(80) C2H4F2(80) CC(F)F 66.05
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.82 61.15 10.06 12.82 16.57 18.04
Thermo library: CHOF_G4
CHF2(82) CHF2(82) F[CH]F 51.02
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-192.87 80.38 24.45 32.26 41.35 44.48
Thermo library: CHOF_G4
C3H2F4(83) C3H2F4(83) C=C(F)C(F)(F)F 114.04
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.97 72.20 20.44 26.60 32.79 34.85
Thermo library: CHOF_G4
CF3CCH(84) CF3CCH(84) C#CC(F)(F)F 94.04
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.99 81.95 24.36 30.99 37.96 40.02
Thermo library: CHOF_G4
C3HF4(85) C3HF4(85) [CH]=C(F)C(F)(F)F 113.03
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-198.75 88.37 26.33 33.94 42.53 45.56
Thermo library: CHOF_G4
C3HF4O(86) C3HF4O(86) O=C[C](F)C(F)(F)F 129.03
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.00 89.49 25.45 33.22 44.11 48.24
Thermo library: CHOF_G4
C3H3F4(87) C3H3F4(87) C[C](F)C(F)(F)F 115.05
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-219.99 88.28 30.42 39.49 50.65 54.43
Thermo library: CHOF_G4
S(88) S(88) CC([O])(F)C(F)(F)F 131.05
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-196.38 85.56 26.08 32.39 39.01 40.80
Thermo library: CHOF_G4
C3F4O(89) C3F4O(89) O=C=C(F)C(F)(F)F 128.02
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.73 41.83 4.97 4.97 5.11 5.32
Thermo library: primaryThermoLibrary
BR(90) BR(90) [Br] 79.90
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.38 58.66 8.62 8.87 9.03 9.11
Thermo library: primaryThermoLibrary
BR2(91) BR2(91) BrBr 159.81
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.57 47.49 6.97 7.04 7.73 8.29
Thermo library: primaryThermoLibrary
HBR(92) HBR(92) Br 80.91
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.71 59.16 9.13 10.24 11.66 12.39
Thermo library: CHOBr_G4
BROH(93) BROH(93) OBr 96.91
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.77 55.51 7.73 8.34 8.79 8.86
Thermo library: CHOBr_G4
BRO(94) BRO(94) [O]Br 95.90
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.49 65.77 13.22 17.78 24.27 27.26
Thermo library: CHOBr_G4
C2H3BR(95) C2H3BR(95) C=CBr 106.95
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.34 71.39 13.60 16.31 18.73 19.30
Thermo library: CHOFBr_G4
CF2BR(96) CF2BR(96) F[C](F)Br 129.91
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.99 77.93 18.66 21.74 24.64 25.21
Thermo library: CHOFBr_G4
CF2BR2(97) CF2BR2(97) FC(F)(Br)Br 209.82
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.99 39.48 5.22 5.43 5.32 5.18
Thermo library: primaryThermoLibrary
CL(98) CL(98) [Cl] 35.45
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 53.31 8.12 8.62 8.95 9.00
Thermo library: primaryThermoLibrary
CL2(99) CL2(99) [Cl][Cl] 70.90
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.38 68.43 13.04 16.03 18.66 19.25
Thermo library: CHOFCl_G4
CF2CL(100) CF2CL(100) F[C](F)Cl 85.46
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.09 67.23 13.42 17.37 22.12 23.74
Thermo library: CHOFCl_G4
S(101) S(101) FC(F)Cl 86.47
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.06 44.67 6.96 7.01 7.56 8.14
Thermo library: primaryThermoLibrary
HCL(102) HCL(102) Cl 36.46
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.03 67.76 13.65 16.28 18.52 19.13
Thermo library: CHOCl_G4
COCL2(103) COCL2(103) O=C(Cl)Cl 98.91
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.41 63.10 10.54 11.60 12.85 13.33
Thermo library: CHOCl_G4
CCLO(104) CCLO(104) O=[C]Cl 63.46
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.28 68.52 15.39 20.30 28.22 32.13
Thermo library: CHOCl_G4
S(105) S(105) C[CH]Cl 63.51
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.25 62.99 12.78 17.52 24.16 27.21
Thermo library: CHOCl_G4
S(106) S(106) C=CCl 62.50
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.10 76.78 18.49 23.35 29.81 32.57
Thermo library: CHOCl_G4
S(107) S(107) Cl[CH]CCl 97.95
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.09 69.18 15.47 20.31 26.12 28.42
Thermo library: CHOCl_G4
S(108) S(108) ClC=CCl 96.94
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.12 77.90 17.82 22.32 29.18 32.32
Thermo library: CHOCl_G4
S(109) S(109) C[C](Cl)Cl 97.95
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.45 68.77 15.83 20.69 26.24 28.44
Thermo library: CHOCl_G4
S(110) S(110) C=C(Cl)Cl 96.94
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.55 79.72 18.82 21.57 24.46 25.09
Thermo library: CHOCl_G4
C2CL3(111) C2CL3(111) Cl[C]=C(Cl)Cl 130.38
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.75 60.49 14.69 16.36 18.27 18.96
Thermo library: CHOCl_G4
C2CL2(112) C2CL2(112) ClC#CCl 94.93
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.46 68.29 15.89 20.30 24.09 24.94
Thermo library: CHOFCl_G4
CF3CL(113) CF3CL(113) FC(F)(F)Cl 104.46
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.94 72.09 17.36 21.32 24.47 25.12
Thermo library: CHOFCl_G4
S(114) S(114) FC(F)(Cl)Cl 120.91
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.36 63.39 11.06 12.58 13.58 13.72
Thermo library: halogens
CCL2(115) CCL2(115) Cl[C]Cl 82.91
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.15 71.33 14.23 16.93 19.00 19.41
Thermo library: CHOFCl_G4
CFCL2(116) CFCL2(116) F[C](Cl)Cl 101.91
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.42 52.03 7.63 8.27 8.76 8.85
Thermo library: CHOFCl_G4
FCL(117) FCL(117) FCl 54.45
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.53 66.17 12.42 15.30 18.17 18.97
Thermo library: CHOFCl_G4
CFCLO(118) CFCLO(118) O=C(F)Cl 82.46
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.76 56.50 8.90 10.03 11.56 12.35
Thermo library: CHOCl_G4
HOCL(119) HOCL(119) OCl 52.46
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.57 63.93 12.12 12.17 11.96 12.52
Thermo library: halogens
CLOO(120) CLOO(120) [O]OCl 67.45
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.50 55.98 9.84 13.02 18.70 21.57
Thermo library: CHOCl_G4
CH3CL(121) CH3CL(121) CCl 50.49
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.24 64.61 12.35 15.83 20.75 22.79
Thermo library: CHOCl_G4
S(122) S(122) ClCCl 84.93
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.28 62.52 11.09 12.69 15.71 17.31
Thermo library: CHOCl_G4
CH2CL(123) CH2CL(123) [CH2]Cl 49.48
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.96 64.54 12.85 16.41 20.89 22.77
Thermo library: CHOCl_G4
S(124) S(124) [CH]=CCl 61.49
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-326.78 109.83 40.52 50.83 60.46 62.58
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CJ2_singlet-FCs)
C4F8(127) C4F8(127) F[C]C(F)(F)C(F)(F)C(F)(F)F 200.03
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-483.73 78.71 55.56 70.66 81.80 85.32
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(128) S(128) FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F 300.11
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-386.16 61.28 44.72 57.15 65.91 69.04
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(130) S(130) FC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 250.10
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-424.35 127.26 51.35 64.27 76.38 78.81
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CJ2_singlet-FCs)
C5F10(129) C5F10(129) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 250.04
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-198.90 55.56 38.14 48.18 55.04 57.43
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)
S(135) S(135) F[C]C(C(S(=O)(=O)O)(F)F)(F)F 212.10
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-611.61 131.60 57.95 73.28 87.25 90.45
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
C5F12(136) C5F12(136) FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 288.03
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.43 37.85 28.10 35.19 39.36 41.30
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CJ2_singlet-
FCs)
S(137) S(137) F[C]C(S(=O)(=O)O)(F)F 162.10
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-709.17 149.03 68.77 86.72 103.17 106.68
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
C6F14(138) C6F14(138) FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 338.04
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.26 74.65 18.41 23.40 28.40 29.62
Thermo library: CHOF_G4
C2F4(142) C2F4(142) F[C]C(F)(F)F 100.01
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-678.86 113.57 77.25 97.58 113.64 117.82
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(143) S(143) FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 400.12
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-281.82 61.87 42.96 53.35 60.58 63.11
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(148) S(148) F[C](C(C(S(=O)(=O)O)(F)F)(F)F)F 231.10
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.39 44.66 31.84 39.68 44.67 46.83
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsF1sF1s)
S(150) S(150) F[C](C(S(=O)(=O)O)(F)F)F 181.09
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-604.83 151.00 67.01 82.90 97.85 100.73
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
C6F13(151) C6F13(151) F[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 319.04
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-574.52 114.17 75.49 93.75 108.32 111.87
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(152) S(152) F[C](C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F 381.12
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-304.65 82.11 48.95 61.15 67.03 68.93
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) +
missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-(S4d-OdC)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(155) S(155) F[C](C(C(C(S(=O)[O])(F)F)(F)F)(F)F)F 264.10
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-338.22 82.72 53.37 65.40 73.14 74.76
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Cs_P) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(158) S(158) F[C](C(C([C](S(=O)(=O)O)F)(F)F)(F)F)F 262.11
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-294.59 79.30 50.61 62.27 71.06 73.54
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(159) S(159) F[C](C([C](C(S(=O)(=O)O)(F)F)F)(F)F)F 262.11
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-294.35 80.67 50.06 61.39 70.58 73.16
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(160) S(160) F[C]([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F 262.11
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-351.71 81.96 53.25 65.81 74.63 76.86
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(161) S(161) F[C](C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F 280.10
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.89 7.11 20.85 25.44 26.70 27.13
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + radical(Cs_P)
S(162) S(162) F[C](S(=O)(=O)O)F 131.09
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-213.29 99.15 32.33 38.87 44.99 46.21
Thermo library: CHOF_G4 + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
C3F6(163) C3F6(163) F[C](F)C(F)(F)[C](F)F 150.02
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.54 82.03 20.98 24.12 28.34 29.22
Thermo library: CHOF_G4 + radical(CsCsF1sF1s) + radical(CsCsF1sF1s)
C2F4(164) C2F4(164) F[C](F)[C](F)F 100.01
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-325.69 65.68 53.32 64.61 74.36 75.83
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(165) S(165) FOS(=C(C(C([C](F)F)(F)F)(F)F)F)(=O)O 281.11
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-341.34 63.46 52.46 64.14 74.09 75.71
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(166) S(166) F[C](C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)F 281.11
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-294.75 70.80 50.33 62.88 71.69 74.11
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(CsCCl_triplet)
S(167) S(167) F[C]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 262.11
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.52 57.51 9.32 11.11 12.96 13.45
Thermo library: halogens
CF2(168) CF2(168) F[C]F 50.01
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-282.00 -15.74 39.64 53.14 61.26 64.35
Thermo group additivity estimation: group(S6dd-OdOdCsCs) + missing(O2d-S6dd) +
missing(O2d-S6dd) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(Cs-CsCsCsCs) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(thiolane)
S(169) S(169) FC1(F)S(=O)(=O)C(C(C1(F)F)(F)F)(F)F 264.10
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-349.86 93.40 51.96 71.69 89.61 91.71
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + group(Cs-CsCsCsCs)
+ group(CsCsCsFF) + group(CsCFFO) + ring(Cyclohexane) + radical(O2sJ-S2s) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(170) S(170) FC1(F)OS(O)([O])C(C(C1(F)F)(F)F)(F)F 281.11
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-309.73 98.40 49.02 59.29 68.34 71.74
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
S(171) S(171) F[C](C(C(=C(S(=O)(=O)O)F)F)(F)F)F 243.11
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-263.10 65.57 45.23 57.66 66.64 69.66
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)
S(172) S(172) FC(=C([C](C(S(=O)(=O)O)(F)F)F)F)F 243.11
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-400.26 79.53 53.31 67.52 78.36 81.71
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s)
S(173) S(173) FC(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F 281.11
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-402.73 86.93 53.15 67.71 75.62 78.29
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-(S4d-OdC))
S(174) S(174) [O]S(=O)C(C(C(C(F)(F)O)(F)F)(F)F)(F)F 281.11
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-399.30 79.29 52.51 66.00 76.27 79.26
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)
S(175) S(175) F[C](C(S(=O)(=O)O)(F)F)C(C(F)(F)F)(F)F 281.11
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-442.55 82.12 55.12 69.25 78.44 80.72
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Cs_P)
S(176) S(176) F[C](C(C(C(F)(F)F)(F)F)(F)F)S(=O)(=O)O 281.11
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-395.67 79.02 51.82 65.24 75.94 79.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
S(177) S(177) F[C](C(C(S(=O)(=O)O)(F)F)(F)F)C(F)(F)F 281.11
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-374.89 107.19 39.62 50.40 60.37 63.17
Thermo library: CHOF_G4
C4F8(178) C4F8(178) FC(F)=C(F)C(F)(F)C(F)(F)F 200.03
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-320.04 115.49 41.41 51.10 60.48 62.52
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C4F8(179) C4F8(179) F[C](F)C(F)(F)[C](F)C(F)(F)F 200.03
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-320.49 119.62 41.15 49.04 59.53 61.31
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) +
radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C4F8(180) C4F8(180) F[C](F)[C](F)C(F)(F)C(F)(F)F 200.03
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-326.69 108.77 41.78 51.55 60.84 62.67
Thermo library: CHOF_G4 + radical(CsCCl_triplet)
C4F8(181) C4F8(181) F[C]C(F)(F)C(F)(F)C(F)(F)F 200.03
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-289.13 104.78 35.54 45.53 55.17 58.09
Thermo library: CHOF_G4
C4F7(182) C4F7(182) F[C](F)C(F)=C(F)C(F)(F)F 181.03
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-425.34 115.27 44.64 55.20 65.92 68.29
Thermo library: CHOF_G4
C4F9(184) C4F9(184) F[C](C(F)(F)F)C(F)(F)C(F)(F)F 219.03
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-188.42 62.14 49.64 64.04 77.55 80.32
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S6d) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(185) S(185) F[C](C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F 282.12
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-298.13 119.06 59.26 75.68 88.33 90.09
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(186) S(186) F[C](C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F 282.12
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-427.94 76.87 53.86 68.51 80.23 84.20
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)
S(187) S(187) FC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F 282.12
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-324.37 98.29 30.81 39.93 49.06 51.57
Thermo library: CHOF_G4
C3F7(189) C3F7(189) F[C](C(F)(F)F)C(F)(F)F 169.02
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-340.33 76.80 59.35 72.93 84.72 86.42
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
group(CJ2_singlet-FCs)
S(192) S(192) F[C]C(C(C(C(=S(=O)(OF)O)F)(F)F)(F)F)(F)F 312.12
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-355.98 74.58 58.49 72.47 84.45 86.30
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
group(CJ2_singlet-FCs)
S(193) S(193) F[C]C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F 312.12
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-324.62 109.41 55.66 67.98 78.77 82.25
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
S(194) S(194) F[C]C(C(C(=C(S(=O)(=O)O)F)F)(F)F)(F)F 274.12
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-273.93 78.97 53.05 66.02 76.04 78.96
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
S(195) S(195) F[C]C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F 274.12
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-272.67 76.70 52.12 66.52 77.10 79.52
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)
S(196) S(196) F[C]C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F 274.12
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-437.90 94.24 70.19 86.41 100.63 102.68
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
group(CJ2_singlet-FCs)
S(199) S(199) FOS(=C(C(C(C(C([C]F)(F)F)(F)F)(F)F)(F)F)F)(=O)O 362.12
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-453.55 92.01 69.33 85.95 100.36 102.56
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
group(CJ2_singlet-FCs)
S(200) S(200) F[C]C(C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)(F)F 362.12
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-372.40 96.68 63.10 78.99 91.74 95.07
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
S(201) S(201) F[C]C(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)(F)F 324.13
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-422.18 126.84 66.50 81.45 94.68 98.51
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
S(202) S(202) F[C]C(C(C(C(=C(S(=O)(=O)O)F)F)(F)F)(F)F)(F)F 324.13
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-372.40 96.68 63.10 78.99 91.74 95.07
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
S(203) S(203) F[C]C(C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F)(F)F 324.13
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-370.24 94.14 62.97 79.99 93.02 95.78
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)
S(204) S(204) F[C]C(=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F 324.13
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-402.22 99.54 59.79 74.65 82.92 85.20
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) +
missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-(S4d-OdC)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(206) S(206) F[C](C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)F 314.11
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-435.78 100.15 64.21 78.88 89.05 91.02
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Cs_P) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(208) S(208) F[C](C(C(C([C](F)F)(F)F)(F)F)(F)F)S(=O)(=O)O 312.12
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-392.16 96.73 61.45 75.75 86.97 89.80
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(209) S(209) F[C](C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)F 312.12
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-397.16 96.73 61.45 75.75 86.97 89.80
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(210) S(210) F[C](C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)F 312.12
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-391.91 98.10 60.90 74.86 86.49 89.42
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(211) S(211) F[C]([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F 312.12
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-449.28 99.39 64.10 79.29 90.54 93.12
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(212) S(212) F[C](C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F 330.11
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-423.26 83.11 64.16 78.09 90.27 92.09
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(213) S(213) FOS(=C(C(C(C([C](F)F)(F)F)(F)F)(F)F)F)(=O)O 331.12
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-438.90 80.89 63.30 77.62 90.00 91.97
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(214) S(214) F[C](C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)F 331.12
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-392.32 88.23 61.17 76.35 87.61 90.36
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(CsCCl_triplet)
S(215) S(215) F[C]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F 312.12
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-385.63 -0.90 50.50 67.90 79.93 83.56
Thermo group additivity estimation: group(S6dd-OdOdCsCs) + missing(O2d-S6dd) +
missing(O2d-S6dd) + group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsCsCs) +
group(CsCsCsFF) + group(Cs-CsCsCsCs) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclohexane)
S(216) S(216) FC1(F)C(F)(F)C(F)(F)C(S(=O)(=O)C1(F)F)(F)F 314.11
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-445.23 108.56 61.55 88.05 101.54 105.77
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + group(CsCsCsFF) +
group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCFFO) + ring(Cycloheptane) +
radical(O2sJ-S2s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(217) S(217) [O]S1(O)OC(F)(F)C(C(C(C1(F)F)(F)F)(F)F)(F)F 331.12
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-357.51 85.67 56.46 70.29 81.31 84.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
S(218) S(218) F[C](C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)F 293.12
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-407.54 115.72 60.47 73.14 84.31 87.92
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(219) S(219) FC(=C(S(=O)(=O)O)F)C(C([C](F)F)(F)F)(F)F 293.12
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-365.67 83.00 56.07 71.15 82.55 85.93
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)
S(220) S(220) FC(=C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F)F 293.12
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-497.83 96.96 64.15 80.97 94.28 97.95
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s)
S(221) S(221) FC(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F 331.12
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-496.50 96.14 63.21 79.58 92.29 95.75
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)
S(222) S(222) F[C](C(S(=O)(=O)O)(F)F)C(C(C(F)(F)F)(F)F)(F)F 331.12
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-501.87 96.72 63.35 79.46 92.19 95.51
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)
S(223) S(223) F[C](C(C(F)(F)F)(F)F)C(C(S(=O)(=O)O)(F)F)(F)F 331.12
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-540.12 99.55 65.97 82.71 94.36 96.97
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Cs_P)
S(224) S(224) F[C](C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O 331.12
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-493.24 96.45 62.67 78.68 91.87 95.43
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
S(225) S(225) F[C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)C(F)(F)F 331.12
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-228.08 92.20 30.05 37.68 44.44 46.28
Thermo library: CHOF_G4 + radical(CsCCl_triplet)
C3F6(226) C3F6(226) F[C]C(F)(F)C(F)(F)F 150.02
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-223.38 101.21 30.42 36.21 43.44 45.24
Thermo library: CHOF_G4 + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C3F6(227) C3F6(227) F[C](F)[C](F)C(F)(F)F 150.02
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.27 89.24 27.50 33.44 39.90 41.92
Thermo library: CHOF_G4
C3F5(228) C3F5(228) F[C](F)C(F)=C(F)F 131.02
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-285.99 79.57 60.49 77.47 93.48 96.55
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S6d) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(229) S(229) F[C](C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F 332.12
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-395.70 136.49 70.11 89.12 104.26 106.34
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(230) S(230) F[C](C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F 332.12
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-525.50 94.30 64.70 81.97 96.15 100.44
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)
S(231) S(231) FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F 332.12
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-242.77 59.37 48.51 59.46 68.81 70.16
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsCs) +
group(CJ2_singlet-FCs)
S(233) S(233) F[C]C(C(C(=S(=O)(OF)O)F)(F)F)(F)F 262.11
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-258.41 57.15 47.64 59.00 68.53 70.05
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsCs) +
group(CJ2_singlet-FCs)
S(234) S(234) F[C]C(C(OS(=C(F)F)(=O)O)(F)F)(F)F 262.11
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-226.15 91.70 45.61 55.01 63.06 66.14
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
S(235) S(235) F[C]C(C(=C(S(=O)(=O)O)F)F)(F)F 224.11
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.20 58.99 42.07 53.53 61.42 63.38
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)
S(236) S(236) F[C]C(=C(C(S(=O)(=O)O)(F)F)F)F 224.11
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-382.97 105.77 37.68 48.22 59.72 62.82
Thermo library: CHOF_G4
C4F8(237) C4F8(237) FC(=C(F)C(F)(F)F)C(F)(F)F 200.03
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.70 67.47 12.98 14.17 15.94 17.34
Thermo library: SulfurHaynes
HO2S(239) HO2S(239) O[S]=O 65.08
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.85 79.38 16.48 19.89 21.77 20.63
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-SsOs) +
group(O2s-SsOs) + group(O2s-S_nonDeH) + ring(Cyclopropane) + radical(S4sJ-CCC)
HO3S(240) HO3S(240) O[S]1OO1 81.08
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.02 63.87 10.50 10.86 11.33 11.77
Thermo group additivity estimation: group(S4d-OdOH) + group(O2s-S_DeH) +
missing(O2d-S4d) + radical(S4dJ-OdO) + radical(O2sJ-(S4d-OdH))
O2S(242) O2S(242) [O][S]=O 64.07
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.60 61.35 12.17 15.05 18.17 19.02
Thermo library: SulfurHaynes
O3S(244) O3S(244) O=S(=O)=O 80.07
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.02 72.18 15.24 19.15 24.28 25.47
Thermo group additivity estimation: group(S6dd-OdOdOH) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + radical(O2sJ-S2s)
HO3S(245) HO3S(245) [O]S(=O)=O 81.08
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-379.79 97.24 38.85 50.54 61.32 65.07
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs)
C4F8(246) C4F8(246) FC1(F)C(F)(F)C(F)(F)C1(F)F 200.03
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-191.04 105.93 36.18 43.16 50.83 53.11
Thermo library: CHOF_G4 + radical(Csj(Cd-F1sCd)(F1s)(F1s)) +
radical(Csj(Cd-F1sCd)(F1s)(F1s))
C4F6(247) C4F6(247) F[C](F)C(F)=C(F)[C](F)F 162.03
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.46 79.26 22.13 27.88 31.80 31.82
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + radical(O2sJ-S2s) +
radical(O2sJ-S2s)
H2O3S(248) H2O3S(248) [O]S(O)[O] 82.09
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.99 89.45 20.47 24.28 26.41 25.81
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + radical(S4sJ-CCC) +
radical(O2sJ-S2s)
H2O3S(249) H2O3S(249) [O][S](O)O 82.09
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.16 69.58 19.79 23.13 26.05 27.10
Thermo group additivity estimation: group(S4d-OdOO) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S4d)
H2O3S(250) H2O3S(250) OS(=O)O 82.09
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.70 69.52 15.79 20.13 26.16 27.97
Thermo group additivity estimation: group(S6dd-OdOdOH) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd)
H2O3S(251) H2O3S(251) OS(=O)=O 82.09
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-291.64 120.43 45.84 56.43 66.77 68.82
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5F8(255) C5F8(255) F[C](F)C(F)(F)[C](F)C(F)=C(F)F 212.04
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-427.84 134.14 53.11 64.79 76.39 78.42
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5F10(256) C5F10(256) F[C](F)C(F)(F)[C](F)C(F)(F)C(F)(F)F 250.04
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-419.21 133.88 52.43 64.00 76.07 78.34
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
C5F10(257) C5F10(257) F[C](F)C(F)(F)C(F)(F)[C](F)C(F)(F)F 250.04
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-422.23 134.93 52.42 64.01 76.01 78.28
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C5F10(258) C5F10(258) F[C](F)[C](F)C(F)(F)C(F)(F)C(F)(F)F 250.04
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.89 0.94 21.66 27.29 30.49 31.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs)
S(260) S(260) FC(S(=O)(=O)O)(F)F 150.08
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.92 29.65 18.07 19.92 18.92 22.08
Thermo group additivity estimation: group(S6dd-OdOdCsCs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd)
FHO3S(261) FHO3S(261) OS(=O)(=O)F 100.08
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-336.22 77.91 60.56 78.94 95.04 98.14
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S6d) +
radical(O2sJ-S6d)
S(262) S(262) FC(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)(F)F 350.11
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-506.56 98.95 61.55 78.47 88.25 91.14
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) +
missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-(S4d-OdC))
S(263) S(263) [O]S(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 333.11
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-553.62 98.80 65.85 83.13 95.85 99.08
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S2s)
S(264) S(264) FC(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)(F)F 349.11
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-527.59 82.52 65.92 81.90 95.59 98.03
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsCs)
S(265) S(265) FOS(=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)(=O)O 350.11
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-543.24 80.30 65.06 81.44 95.31 97.91
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsCs)
S(266) S(266) FC(=S(=O)(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O)F 350.11
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-461.13 86.04 58.34 74.18 86.55 90.38
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(267) S(267) FC(=C(C(S(=O)(=O)O)(F)F)F)C(C(F)(F)F)(F)F 312.12
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-511.88 115.12 62.23 76.94 89.65 93.85
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(268) S(268) FC(=C(S(=O)(=O)O)F)C(C(C(F)(F)F)(F)F)(F)F 312.12
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-458.05 86.27 57.49 73.60 86.34 90.32
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(269) S(269) FC(=C(C(F)(F)F)F)C(C(S(=O)(=O)O)(F)F)(F)F 312.12
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.91 80.70 23.30 29.40 35.10 35.87
Thermo group additivity estimation: group(CdCCF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CJ2_singlet-FC)
C3F4(270) C3F4(270) F[C]C(F)=C(F)F 112.03
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-390.33 78.98 62.23 81.39 98.75 102.54
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S6d)
S(271) S(271) FC(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F 351.12
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-500.04 135.90 71.85 93.02 109.54 112.32
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S2s)
S(272) S(272) [O]S(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)O 351.12
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-473.38 124.10 50.91 63.80 76.31 79.16
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C5F10(274) C5F10(274) FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F 250.04
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-422.63 125.06 52.69 65.49 77.13 79.22
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) +
radical(CsCCl_triplet)
C5F10(275) C5F10(275) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 250.04
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-383.78 123.82 46.65 58.50 70.50 73.29
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
C5F9(276) C5F9(276) F[C](F)C(F)(F)C(F)=C(F)C(F)(F)F 231.04
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-396.35 120.42 47.74 60.15 71.98 74.53
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)
C5F9(277) C5F9(277) F[C](C(F)=C(F)F)C(F)(F)C(F)(F)F 231.04
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-532.54 132.75 55.02 68.50 81.61 84.12
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)
C5F11(278) C5F11(278) F[C](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 269.04
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-523.55 133.28 54.19 67.82 81.39 84.29
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
C5F11(279) C5F11(279) F[C](C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 269.04
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-401.75 134.59 54.14 67.79 81.13 83.87
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
C6F10(282) C6F10(282) F[C]C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F 262.05
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-398.67 134.82 53.28 67.20 80.93 83.80
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)
C6F10(283) C6F10(283) F[C]C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F 262.05
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-400.55 130.97 54.52 69.12 82.55 84.65
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)
C6F10(284) C6F10(284) F[C]C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F 262.05
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-383.68 135.81 55.18 68.30 81.36 83.81
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
group(CJ2_singlet-FCs)
C6F10(285) C6F10(285) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F 262.05
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.89 26.19 28.27 38.11 47.64 48.88
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S6d) +
radical(O2sJ-S6d)
S(286) S(286) FC(S(=O)([O])[O])(C(F)(F)F)F 200.09
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-214.22 47.23 29.34 37.60 40.80 41.93
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) +
missing(O2d-S4d) + group(Cs-CsCsCsCs) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-(S4d-OdC))
S(287) S(287) FC(C(F)(F)F)(S(=O)[O])F 183.08
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-243.45 47.91 33.60 41.96 46.30 47.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + radical(Cs_P)
S(288) S(288) F[C](S(=O)(=O)O)C(F)(F)F 181.09
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-261.28 47.08 33.49 42.52 48.09 50.01
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S2s)
S(289) S(289) FC(S(=O)(=O)[O])(C(F)(F)F)F 199.08
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-236.99 31.00 33.96 41.49 47.67 49.07
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsFFF) + group(Cds-
CdsCsCs)
S(290) S(290) FOS(=C(C(F)(F)F)F)(=O)O 200.09
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-246.83 30.51 32.07 39.68 46.34 48.17
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsFFFO) + group(Cds-CdsCsCs)
S(291) S(291) FC(=S(=O)(OC(F)(F)F)O)F 200.09
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.24 64.85 31.06 37.20 42.20 45.10
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cds-CdsCsCs) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(292) S(292) FC(=C(F)F)S(=O)(=O)O 162.10
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.99 27.26 29.92 40.59 51.34 53.29
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S6d)
S(294) S(294) FC(S(=O)(O)[O])(C(F)(F)F)F 201.10
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-207.70 84.18 39.49 52.30 61.95 63.13
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) + group(CsCsFFF)
+ longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S2s)
S(295) S(295) FC(C(F)(F)F)(S(O)(O)[O])F 201.10
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.62 74.69 19.25 23.90 28.61 29.80
Thermo library: CHOF_G4 + radical(CsCCl_triplet)
C2F4(296) C2F4(296) F[C]C(F)(F)F 100.01
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.10 71.72 16.00 19.49 23.48 24.64
Thermo library: CHOF_G4
C2F3(297) C2F3(297) F[C]=C(F)F 81.02
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-261.64 85.11 25.46 32.57 40.91 43.81
Thermo library: CHOF_G4
S(298) S(298) OC(F)(F)C(F)F 118.03
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-407.32 115.49 45.63 58.69 71.12 75.48
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + ring(Cyclopentane) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5F9(299) C5F9(299) F[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)F 231.04
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-364.10 101.07 41.55 53.89 65.88 69.12
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) +
group(CsCCFF) + group(CdCsCdF) + group(CdCsCdF) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + ring(Cyclopentene)
C5F8(300) C5F8(300) FC1=C(F)C(F)(F)C(F)(F)C1(F)F 212.04
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.80 63.01 11.94 14.99 18.05 18.98
Thermo library: SulfurHaynes
HO2S(301) HO2S(301) O=[SH]=O 65.08
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-272.71 110.74 40.58 51.58 62.52 65.38
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCCFF)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)
S(302) S(302) OC(F)C(F)(F)C(F)(F)[C]F 180.05
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-262.59 81.09 25.96 34.28 41.79 44.04
Thermo library: CHOF_G4
S(303) S(303) OC(F)C(F)(F)F 118.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.14 93.31 29.73 38.14 46.60 49.13
Thermo group additivity estimation: group(O2s-CsH) + group(CsCFHO) +
group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
group(CJ2_singlet-FCs)
S(304) S(304) OC(F)C(F)(F)[C]F 130.04
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-370.27 128.17 51.43 65.03 78.45 81.62
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCCFF)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)
S(305) S(305) OC(F)C(F)(F)C(F)(F)C(F)(F)[C]F 230.06
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.89 66.35 15.43 20.16 25.26 27.29
Thermo library: CHOF_G4
S(306) S(306) OC(F)F 68.02
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.85 76.17 19.35 24.61 30.61 32.89
Thermo group additivity estimation: group(O2s-CsH) + group(CsCFHO) +
group(CJ2_singlet-FCs)
S(307) S(307) OC(F)[C]F 80.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-477.46 84.12 57.99 73.40 85.06 88.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)
S(308) S(308) FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)O)F 298.12
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-282.15 78.82 60.63 79.70 97.10 100.94
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(O2sJ-S6d)
S(309) S(309) OC(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)F 330.13
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-289.66 84.82 62.41 79.02 95.95 99.51
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(310) S(310) O[C](C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F 330.13
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-399.37 141.74 72.03 90.65 106.74 109.29
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(311) S(311) O[C](C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F 330.13
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-282.32 80.40 60.55 79.22 96.92 101.19
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(O2sj(Cs-CsF1sH))
S(312) S(312) [O]C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F 330.13
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-452.48 99.86 61.63 79.22 90.32 93.94
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-(S4d-OdC))
S(313) S(313) OC(C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)F 313.13
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-486.05 100.46 66.04 83.48 96.42 99.79
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
group(CsCFHO) + radical(Cs_P)
S(315) S(315) F[C](C(C(C(C(F)O)(F)F)(F)F)(F)F)S(=O)(=O)O 311.13
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-442.43 97.05 63.28 80.34 94.35 98.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
radical(CsCsCsF1s)
S(316) S(316) OC(C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)F 311.13
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-442.43 97.05 63.28 80.34 94.35 98.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
radical(CsCsCsF1s)
S(317) S(317) OC(C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)F 311.13
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-435.85 97.42 62.95 79.89 94.10 98.53
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + radical(CsCsCsF1s)
S(318) S(318) OC([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F 311.13
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-436.25 97.40 61.92 78.77 93.82 98.67
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(319) S(319) O[CH]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F 311.13
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-499.54 99.71 65.93 83.90 97.91 101.89
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s)
S(320) S(320) OC(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F 329.12
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-433.07 92.78 62.31 77.77 90.69 94.53
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(321) S(321) F[CH]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F 313.13
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-473.29 97.56 64.72 81.94 95.89 100.21
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sj(Cs-CsF1sH))
S(322) S(322) [O]C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F 329.12
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-258.26 97.33 36.05 44.34 53.08 55.22
Thermo library: CHOF_G4
S(323) S(323) OC(F)C(F)(F)[C](F)F 149.04
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.98 82.30 23.41 29.29 36.04 38.25
Thermo library: CHOF_G4
S(325) S(325) OC(F)[C](F)F 99.03
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.34 63.44 13.28 16.50 20.14 21.78
Thermo library: CHOF_G4
CH2FO(326) CH2FO(326) O[CH]F 49.02
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-480.63 101.98 66.56 81.88 94.85 98.62
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(327) S(327) O[C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F 329.12
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-534.30 96.25 66.98 85.88 100.52 104.89
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
S(328) S(328) FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)O)F 330.13
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.38 54.06 8.49 9.53 11.33 12.26
Thermo library: CHOF_G4
OF(330) OF(330) OF 36.01
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-398.87 82.84 57.08 72.45 85.18 89.35
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(329) S(329) FC=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F 294.13
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-379.90 66.69 47.14 59.92 69.15 72.48
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)
S(331) S(331) OC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 248.11
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-473.52 83.43 66.00 82.65 97.66 100.84
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds-
CdsCsCs)
S(332) S(332) FOS(=C(C(C(C(C(F)O)(F)F)(F)F)(F)F)F)(=O)O 330.13
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-489.17 81.21 65.14 82.20 97.38 100.72
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds-
CdsCsCs)
S(333) S(333) OC(C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)F 330.13
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-450.29 90.67 60.01 76.29 90.03 94.33
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)
S(334) S(334) O=CC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F 310.13
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-403.03 85.87 58.90 75.27 88.75 93.25
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(335) S(335) OC(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)F 292.14
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-457.80 116.03 62.31 77.69 91.72 96.65
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-
CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(336) S(336) FC(=C(S(=O)(=O)O)F)C(C(C(F)O)(F)F)(F)F 292.14
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-401.76 86.67 58.32 74.60 88.41 93.21
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(337) S(337) FC(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)C(F)O 292.14
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-402.23 83.26 59.67 76.98 89.46 93.92
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)
S(338) S(338) OC=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F 292.14
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-446.46 88.75 62.06 78.58 90.73 94.51
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(339) S(339) OC(=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F 310.13
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-336.25 79.89 62.30 82.16 100.82 105.35
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d)
S(340) S(340) OC(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F 331.14
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-445.96 136.81 71.92 93.78 111.61 115.12
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s)
S(341) S(341) OC(C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F 331.14
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-403.44 121.55 47.75 58.70 69.27 71.64
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(342) S(342) OC(F)(F)C(F)(F)C(F)(F)[C](F)F 217.04
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-419.30 125.01 51.04 64.52 78.39 81.98
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(343) S(343) OC(F)C(F)(F)C(F)(F)C(F)=C(F)F 230.06
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-361.83 134.85 52.71 65.16 78.32 81.41
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(344) S(344) OC(F)[C](F)C(F)(F)C(F)(F)[C](F)F 230.06
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.40 134.48 53.05 65.65 78.56 81.46
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(345) S(345) OC(F)C(F)(F)[C](F)C(F)(F)[C](F)F 230.06
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.15 135.84 52.50 64.76 78.08 81.08
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(346) S(346) OC(F)C(F)(F)C(F)(F)[C](F)[C](F)F 230.06
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-362.22 134.83 51.68 64.08 78.02 81.58
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(347) S(347) O[CH]C(F)(F)C(F)(F)C(F)(F)[C](F)F 230.06
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-359.05 130.20 52.06 63.11 74.89 77.45
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5HF9(348) C5HF9(348) F[CH]C(F)(F)C(F)(F)C(F)(F)[C](F)F 232.05
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-399.26 134.99 54.48 67.26 80.09 83.13
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(349) S(349) [O]C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 248.05
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-406.60 139.41 56.31 67.22 79.04 81.54
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(350) S(350) O[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 248.05
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-460.27 133.68 56.75 71.14 84.75 87.77
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(351) S(351) OC(F)(C(F)F)C(F)(F)C(F)(F)[C](F)F 249.05
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-324.84 120.27 46.85 57.75 69.39 72.26
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
C5HF8(352) C5HF8(352) FC=C(F)C(F)(F)C(F)(F)[C](F)F 213.05
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-313.02 104.17 36.66 44.43 52.89 55.48
Thermo library: CHOF_G4
S(353) S(353) OC(F)(F)C(F)(F)[C](F)F 167.03
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.56 125.97 52.77 66.24 79.20 82.03
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(CsCCl_triplet)
S(354) S(354) OC(F)C(F)(F)C(F)(F)C(F)(F)[C]F 230.06
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-376.27 128.10 49.78 61.59 74.24 77.23
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(355) S(355) O=CC(F)(F)C(F)(F)C(F)(F)[C](F)F 229.05
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-327.49 124.21 47.47 59.52 72.57 76.19
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
S(356) S(356) OC(F)C(F)=C(F)C(F)(F)[C](F)F 211.06
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-336.91 120.75 47.67 61.05 74.13 77.60
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFHO) + group(CdCsCdF)
+ group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(CsCdCsF1s)
S(357) S(357) OC(F)C(F)(F)[C](F)C(F)=C(F)F 211.06
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-328.21 120.69 49.44 62.29 73.66 76.84
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(358) S(358) OC=C(F)C(F)(F)C(F)(F)[C](F)F 211.06
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-372.43 126.18 51.83 63.88 74.94 77.41
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(359) S(359) OC(F)=C(F)C(F)(F)C(F)(F)[C](F)F 229.05
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-473.10 134.46 54.95 69.36 83.78 87.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFF)
+ longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)
S(362) S(362) OC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)F 249.05
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-466.16 134.25 54.52 68.95 83.66 87.37
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)
S(363) S(363) OC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)F 249.05
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-469.48 134.19 54.26 68.57 83.46 87.09
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F))
+ longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
S(364) S(364) OC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)F 249.05
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-466.56 134.24 53.44 67.91 83.34 87.53
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(365) S(365) O[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 249.05
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-501.74 132.04 56.30 71.86 87.74 92.11
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)
S(366) S(366) OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 250.06
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-215.39 84.88 24.89 30.69 37.13 39.00
Thermo library: CHOF_G4
S(369) S(369) O[C](F)C(F)(F)F 117.02
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.42 90.56 27.96 35.21 42.96 45.20
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)
C3HF5(368) C3HF5(368) F[C]C(F)(F)C(F)F 132.03
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.02 74.54 16.62 21.04 26.67 28.62
Thermo library: CHOF_G4
C2HF3(370) C2HF3(370) F[C]C(F)F 82.02
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-315.76 101.61 37.93 45.26 53.47 55.52
Thermo library: CHOF_G4
S(371) S(371) O[C](F)C(F)(F)C(F)(F)F 167.03
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-413.37 121.39 47.24 57.55 68.46 71.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(372) S(372) O[C](F)C(F)(F)C(F)(F)C(F)(F)F 217.04
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-485.15 130.30 52.06 65.52 79.60 82.99
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO)
S(373) S(373) O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 248.05
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-420.98 123.75 51.88 65.56 78.68 82.24
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(374) S(374) OC(F)=C(F)C(F)(F)C(F)(F)C(F)F 230.06
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.32 78.11 20.81 25.68 31.76 33.85
Thermo library: CHOF_G4
S(375) S(375) OC(F)=C(F)F 98.02
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-261.28 98.12 32.33 39.20 47.97 50.58
Thermo library: CHOF_G4
C3HF6(376) C3HF6(376) F[C](F)C(F)(F)C(F)F 151.03
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-370.35 136.98 53.18 64.37 77.35 80.55
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(377) S(377) O[C](F)C(F)(F)[C](F)C(F)(F)C(F)F 230.06
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-369.70 137.51 53.30 64.26 77.22 80.37
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(378) S(378) O[C](F)C(F)(F)C(F)(F)[C](F)C(F)F 230.06
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-364.62 137.02 52.87 63.91 77.18 80.49
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) +
radical(Csj(Cs-F1sCsH)(F1s)(O2s-H))
S(379) S(379) O[C](F)[C](F)C(F)(F)C(F)(F)C(F)F 230.06
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-362.72 135.45 53.98 64.72 77.32 80.46
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(H))
S(380) S(380) O[C](F)C(F)(F)C(F)(F)C(F)(F)[CH]F 230.06
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-401.21 137.49 54.61 65.98 78.88 82.21
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(381) S(381) [O][C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 248.05
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-211.03 104.07 35.49 40.59 47.38 48.92
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(382) S(382) O[C](F)C(F)(F)[C](F)F 148.03
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.64 84.50 22.99 28.06 32.59 33.65
Thermo library: CHOF_G4 + radical(CsCsF1sO2s) +
radical(Csj(Cs-F1sO2sH)(F1s)(F1s))
S(383) S(383) O[C](F)[C](F)F 98.02
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-309.04 121.98 45.47 53.74 63.13 65.28
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(384) S(384) O[C](F)C(F)(F)C(F)(F)[C](F)F 198.04
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-459.51 134.09 57.35 70.77 84.34 87.25
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sO2sCs)(F1s)(F1s))
S(385) S(385) OC(F)([C](F)F)C(F)(F)C(F)(F)C(F)F 249.05
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-342.56 127.63 54.09 66.76 78.48 80.91
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CH2_triplet)
S(386) S(386) O[C]C(F)(F)C(F)(F)C(F)(F)C(F)F 230.06
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.84 123.23 50.99 63.35 75.56 78.10
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(CsCCl_triplet)
C5HF9(387) C5HF9(387) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)F 232.05
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.71 61.30 12.20 14.70 16.54 16.91
Thermo library: CHOF_G4 + radical(CH2_triplet)
CHFO(388) CHFO(388) O[C]F 48.02
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-327.14 125.16 47.75 59.27 72.13 75.52
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCsF1sO2s)
S(389) S(389) O[C](F)C(F)(F)C(F)=C(F)C(F)F 211.06
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-343.58 119.49 48.57 62.06 74.43 77.87
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCdCsF1s)
S(390) S(390) OC(F)=C(F)[C](F)C(F)(F)C(F)F 211.06
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-328.52 125.52 48.76 59.36 71.83 75.26
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(391) S(391) O[C](F)C(F)(F)C(F)(F)C(F)=CF 211.06
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-372.71 129.94 51.06 61.59 73.43 76.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(392) S(392) O[C](F)C(F)(F)C(F)(F)C(F)=C(F)F 229.05
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.55 125.42 49.65 62.13 74.81 77.69
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)
C5HF9(393) C5HF9(393) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)F 232.05
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.41 37.88 9.57 11.61 14.84 15.64
Thermo group additivity estimation: group(O2s-CsCs) + group(CJ2_singlet-FO)
CHFO(394) CHFO(394) [OH+]=[C-]F 48.02
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-469.75 136.55 55.45 69.33 83.49 86.92
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)
S(395) S(395) OC(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F 249.05
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-464.10 137.08 55.58 69.23 83.36 86.73
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(396) S(396) OC(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F 249.05
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-464.75 136.55 55.45 69.33 83.49 86.92
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)
S(397) S(397) OC(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F 249.05
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-457.12 135.02 56.26 69.68 83.46 86.82
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(398) S(398) OC(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F 249.05
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.65 100.67 34.29 41.86 49.74 51.44
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CJ2_singlet-FCs)
C4F6(399) C4F6(399) F[C]C(F)(F)C(F)=C(F)F 162.03
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-286.12 118.38 44.34 54.83 65.45 67.55
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CJ2_singlet-FCs)
C5F8(400) C5F8(400) F[C]C(F)(F)C(F)(F)C(F)=C(F)F 212.04
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-350.37 111.19 57.74 82.49 95.43 99.45
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + group(Cs-CsCsCsCs)
+ group(CsCsCsFF) + group(CsCsCsFH) + group(CsCFFO) + ring(Cycloheptane) +
radical(O2sJ-S2s) + radical(CsCsCsF1s) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
S(401) S(401) F[C]1C(F)(F)OS(C(C(C1(F)F)(F)F)(F)F)(O)[O] 312.12
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-197.99 69.03 53.55 69.47 84.11 86.87
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S6d) + radical(O2sJ-S6d)
S(402) S(402) FC(=C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)F)F 312.12
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-410.42 95.56 61.06 76.64 88.94 92.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(403) S(403) F[C](C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F)F 312.12
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-412.38 97.49 61.08 76.34 88.72 91.95
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(404) S(404) FC([C](C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F)F 312.12
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.33 90.07 54.53 69.02 77.31 79.88
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) +
missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-(S4d-OdC))
S(405) S(405) FC(=C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)F)F 295.11
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-401.89 90.68 58.95 73.26 83.43 85.71
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Cs_P)
S(406) S(406) FC(=C(C(C([C](S(=O)(=O)O)F)(F)F)(F)F)F)F 293.12
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-353.27 87.26 56.19 70.13 81.35 84.49
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)
S(407) S(407) FC(=C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)F)F 293.12
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-343.22 88.49 55.36 69.39 81.25 84.33
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) +
group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
S(408) S(408) FC(=[C]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F 293.12
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-336.61 84.68 56.43 70.51 81.46 84.67
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))
S(409) S(409) F[C]=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F 293.12
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-415.39 89.92 58.84 73.67 84.92 87.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S2s)
S(410) S(410) FC(=C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F)F 311.11
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-386.97 107.87 59.59 75.77 88.92 92.48
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsC2sFFF) +
group(CsJ2_singlet-CsH)
S(411) S(411) FC([C]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F 312.12
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-389.37 73.64 58.90 72.46 84.65 86.77
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsCs) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(412) S(412) FOS(=C(C(C(C(=C(F)F)F)(F)F)(F)F)F)(=O)O 312.12
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-405.01 71.42 58.04 72.00 84.38 86.65
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(Cds-
CdsCsCs) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(413) S(413) FC(=C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)F)F 312.12
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-372.74 105.97 56.01 68.02 78.90 82.75
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(414) S(414) FC(=C(C(C(=C(S(=O)(=O)O)F)F)(F)F)F)F 274.12
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-318.50 74.32 52.20 66.34 76.91 80.10
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(415) S(415) FC(=C(F)F)C(=C(C(S(=O)(=O)O)(F)F)F)F 274.12
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-310.99 76.73 51.08 64.89 75.82 79.48
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCddCF) +
group(CdCddFF) + group(Cdd-CdsCds)
S(416) S(416) FC(=C=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F 274.12
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-298.01 76.30 52.08 65.21 75.81 79.47
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF)
S(417) S(417) FC#CC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 274.12
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-252.10 70.10 55.22 71.92 87.83 91.28
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S6d)
S(418) S(418) FC(=C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F)F 313.13
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-361.81 127.02 64.84 83.55 98.61 101.05
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S2s)
S(419) S(419) FC(=C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F)F 313.13
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-438.09 92.90 61.61 77.63 90.82 94.69
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(420) S(420) F[C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F 313.13
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-440.06 94.83 61.63 77.33 90.59 94.44
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(421) S(421) FC([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F 313.13
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-535.76 96.89 66.46 85.03 99.71 104.29
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
S(422) S(422) FC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)C(F)(F)O 330.13
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-334.24 113.57 44.68 54.86 65.58 68.04
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C5F8(423) C5F8(423) FC(F)=C(F)C(F)(F)C(F)=C(F)F 212.04
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-279.65 125.53 45.29 54.67 65.20 67.20
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C5F8(424) C5F8(424) F[C](F)[C](F)C(F)(F)C(F)=C(F)F 212.04
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-269.20 125.92 45.12 54.72 65.46 67.24
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) +
group(CdCFF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) +
radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
C5F8(425) C5F8(425) F[C](F)C(F)(F)C(F)(F)[C]=C(F)F 212.04
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-262.58 122.11 46.19 55.84 65.66 67.59
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s)) + radical(Cdj(Cd-CsF1s)(F1s))
C5F8(426) C5F8(426) F[C]=C(F)C(F)(F)C(F)(F)[C](F)F 212.04
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-284.40 116.19 45.68 56.04 66.19 67.96
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFHH) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCCl_triplet)
C5F8(427) C5F8(427) F[C]C(F)(F)C(F)(F)C(F)=C(F)F 212.04
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-247.71 111.16 40.87 51.41 61.81 63.92
Thermo group additivity estimation: group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(Csj(Cd-F1sCd)(F1s)(F1s))
C5F7(429) C5F7(429) F[C](F)C(F)=C(F)C(F)=C(F)F 193.04
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-236.72 114.28 40.24 49.82 59.97 62.47
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCddCF) +
group(CdCddFF) + group(Cdd-CdsCds) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
C5F7(430) C5F7(430) F[C](F)C(F)(F)C(F)=C=C(F)F 193.04
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-223.98 113.73 41.84 50.54 60.01 62.39
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF)
+ radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5F7(431) C5F7(431) FC#CC(F)(F)C(F)(F)[C](F)F 193.04
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-381.74 124.17 47.72 59.10 70.61 73.16
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(CsCsCsF1s)
C5F9(432) C5F9(432) F[C](C(F)(F)F)C(F)(F)C(F)=C(F)F 231.04
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-373.54 125.33 46.89 58.53 70.78 73.19
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsH) +
group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
C5F9(433) C5F9(433) FC(F)=[C]C(F)(F)C(F)(F)C(F)(F)F 231.04
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.92 121.52 47.95 59.65 70.99 73.54
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))
C5F9(434) C5F9(434) F[C]=C(F)C(F)(F)C(F)(F)C(F)(F)F 231.04
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-364.07 130.33 51.37 62.95 75.02 77.60
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C5HF9(435) C5HF9(435) F[C](F)C(F)C(F)(F)C(F)(F)[C](F)F 232.05
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.03 132.26 51.39 62.65 74.79 77.36
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5HF9(436) C5HF9(436) F[C](F)C(F)(F)C(F)(F)[C](F)C(F)F 232.05
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-417.58 122.26 49.21 61.66 74.74 78.04
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C5HF9(437) C5HF9(437) FC(F)=C(F)C(F)(F)C(F)(F)C(F)F 232.05
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-461.74 134.32 56.23 70.31 83.94 87.18
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(438) S(438) OC(F)(F)C(F)C(F)(F)C(F)(F)[C](F)F 249.05
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-352.45 103.83 41.87 53.67 66.19 69.14
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) +
group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFF) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclobutane)
C5F8(440) C5F8(440) FC(F)=C1C(F)(F)C(F)(F)C1(F)F 212.04
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-303.89 115.91 41.98 52.84 65.25 68.63
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Tertalkyl) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5F8(441) C5F8(441) F[C](F)[C]1C(F)(F)C(F)(F)C1(F)F 212.04
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-289.71 120.01 43.10 54.52 65.91 69.19
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) +
radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F))
+ longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5F8(442) C5F8(442) F[C]1C(F)(F)C(F)([C](F)F)C1(F)F 212.04
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-287.65 121.67 42.39 53.13 65.20 68.71
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5F8(443) C5F8(443) F[C](F)C1(F)[C](F)C(F)(F)C1(F)F 212.04
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-295.76 110.40 43.01 55.22 66.63 69.88
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(CsCCl_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5F8(444) C5F8(444) F[C]C1(F)C(F)(F)C(F)(F)C1(F)F 212.04
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-283.85 100.81 35.70 46.31 55.98 59.34
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-
CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) + longDistanceInteraction_cyclic(Cs(F)-Cs(F))
+ longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C4F7(445) C4F7(445) F[C]1C(F)(F)C(F)(F)C1(F)F 181.03
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-268.46 103.41 38.50 49.81 61.63 64.48
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) +
group(CsCCFH) + group(Cds-CdsCsCs) + group(CdCFF) + ring(methylenecyclobutane) +
radical(CsCdCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5F7(446) C5F7(446) F[C]1C(=C(F)F)C(F)(F)C1(F)F 193.04
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-247.22 107.57 39.10 49.82 60.58 63.59
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
group(CdCsCdF) + group(CdCsCdF) + ring(Cd-Cs-Cs(F)(F)-Cd) + radical(CsCsF1sF1s)
+ longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5F7(447) C5F7(447) F[C](F)C1(F)C(F)=C(F)C1(F)F 193.04
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-298.61 112.52 42.32 54.49 66.08 69.77
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CJ2_singlet-FCs) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs)
C5F8(448) C5F8(448) F[C]C1(F)C(F)(F)C(F)(F)C1(F)F 212.04
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-389.76 120.49 44.58 57.69 70.74 74.93
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5F9(450) C5F9(450) F[C]1C(F)(F)C(F)(F)C1(F)C(F)(F)F 231.04
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-388.96 118.26 45.13 59.18 71.58 75.61
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5F9(451) C5F9(451) F[C]1C(F)(F)C(F)(C(F)(F)F)C1(F)F 231.04
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-295.56 86.46 64.41 82.90 100.04 103.11
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S6d) + radical(O2sJ-S6d)
S(453) S(453) FC(=C(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)F)F 362.12
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-507.98 112.99 71.90 90.11 104.86 108.45
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(454) S(454) F[C](C(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F)F 362.12
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-465.89 107.50 65.37 82.52 93.20 96.16
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) +
missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-(S4d-OdC))
S(455) S(455) FC(=C(C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)F)F 345.12
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-499.46 108.11 69.79 86.73 99.34 101.96
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Cs_P)
S(457) S(457) FC(=C(C(C(C([C](S(=O)(=O)O)F)(F)F)(F)F)(F)F)F)F 343.13
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-455.84 104.69 67.03 83.60 97.26 100.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)
S(458) S(458) FC(=C(C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)F)F 343.13
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-455.84 104.69 67.03 83.60 97.26 100.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)
S(459) S(459) FC(=C(C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)F)F 343.13
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-463.23 100.44 66.92 84.64 98.46 102.20
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)
S(460) S(460) FC(=C([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F)F 343.13
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-440.79 105.92 66.21 82.87 97.17 100.58
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) +
group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
S(461) S(461) FC(=[C]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F 343.13
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-434.17 102.11 67.27 83.98 97.38 100.93
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))
S(462) S(462) F[C]=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F 343.13
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-512.95 107.35 69.68 87.14 100.83 104.06
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S2s)
S(463) S(463) FC(=C(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F)F 361.12
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-484.54 125.30 70.43 89.21 104.85 108.72
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsC2sFFF) +
group(CsJ2_singlet-CsH)
S(464) S(464) FC([C]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F 362.12
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-486.93 91.07 69.75 85.94 100.56 103.03
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(465) S(465) FOS(=C(C(C(C(C(=C(F)F)F)(F)F)(F)F)(F)F)F)(=O)O 362.12
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-502.58 88.85 68.89 85.47 100.29 102.91
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(Cds-
CdsCsCs) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(466) S(466) FC(=C(C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)F)F 362.12
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-555.62 103.70 68.33 87.06 102.26 106.57
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(467) S(467) FC(=C(C(F)(F)F)F)C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 362.12
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-420.53 93.24 63.44 79.02 91.88 95.57
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(468) S(468) FC(=C(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)F)F 324.13
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-471.21 123.68 66.06 80.98 94.61 98.86
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(469) S(469) FC(=C(C(C(C(=C(S(=O)(=O)O)F)F)(F)F)(F)F)F)F 324.13
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-416.97 92.03 62.25 79.31 92.60 96.22
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(470) S(470) FC(=C(C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F)F)F 324.13
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-408.56 94.17 61.93 78.35 91.74 95.73
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCddCF) +
group(CdCddFF) + group(Cdd-CdsCds)
S(471) S(471) FC(=C=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F 324.13
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-395.58 93.73 62.93 78.68 91.72 95.73
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF)
S(472) S(472) FC#CC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F 324.13
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-349.66 87.53 66.07 85.35 103.76 107.51
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S6d)
S(473) S(473) FC(=C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F)F 363.13
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-459.37 144.45 75.69 96.99 114.54 117.30
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(O2sJ-S2s)
S(474) S(474) FC(=C(C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F)F 363.13
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-535.66 110.33 72.45 91.10 106.73 110.94
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(475) S(475) F[C](C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F 363.13
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-537.62 112.26 72.47 90.80 106.50 110.70
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(476) S(476) FC([C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F 363.13
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-633.33 114.32 77.31 98.52 115.62 120.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
S(477) S(477) FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)C(F)(F)O 380.14
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-631.86 113.68 77.82 99.33 116.44 121.14
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
S(478) S(478) FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)O)F 380.14
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-432.71 131.28 54.74 67.83 81.29 84.16
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C6F10(479) C6F10(479) FC(F)=C(F)C(F)(F)C(F)(F)C(F)=C(F)F 262.05
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-381.81 142.12 56.79 68.93 81.46 83.66
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C6F10(480) C6F10(480) F[C](F)C(F)(F)[C](F)C(F)(F)C(F)=C(F)F 262.05
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-381.56 143.49 56.25 68.05 80.98 83.28
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C6F10(481) C6F10(481) F[C](F)[C](F)C(F)(F)C(F)(F)C(F)=C(F)F 262.05
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-389.21 137.86 56.68 69.91 82.68 85.08
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(CsCdCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C6F10(482) C6F10(482) F[C](F)C(F)(F)C(F)(F)[C](F)C(F)=C(F)F 262.05
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.76 143.35 55.97 68.19 81.37 83.50
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) +
group(CdCFF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) +
radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
C6F10(483) C6F10(483) F[C](F)C(F)(F)C(F)(F)C(F)(F)[C]=C(F)F 262.05
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-360.15 139.54 57.03 69.31 81.57 83.85
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s)) + radical(Cdj(Cd-CsF1s)(F1s))
C6F10(484) C6F10(484) F[C]=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 262.05
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-481.59 141.13 58.10 72.35 86.48 89.46
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
C6F11(485) C6F11(485) F[C](F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F 281.05
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-381.97 133.62 56.52 69.52 82.10 84.22
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCCl_triplet)
C6F10(486) C6F10(486) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F 262.05
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-515.23 123.71 57.51 74.32 91.26 95.20
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) +
ring(Cyclohexane) + radical(CsCsCsF1s) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F11(487) C6F11(487) F[C]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 281.05
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-342.70 129.57 51.41 64.22 76.77 79.19
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
C6F9(489) C6F9(489) F[C](F)C(F)(F)C(F)=C(F)C(F)=C(F)F 243.05
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-350.32 128.39 51.43 64.28 77.06 79.77
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)
C6F9(490) C6F9(490) F[C](C(F)=C(F)F)C(F)(F)C(F)=C(F)F 243.05
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-334.53 131.59 51.69 63.66 75.95 78.64
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCddCF) +
group(CdCddFF) + group(Cdd-CdsCds) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C6F9(491) C6F9(491) F[C](F)C(F)(F)C(F)(F)C(F)=C=C(F)F 243.05
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-321.55 131.16 52.69 64.02 75.92 78.65
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF)
+ radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C6F9(492) C6F9(492) FC#CC(F)(F)C(F)(F)C(F)(F)[C](F)F 243.05
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-486.51 142.11 58.70 72.64 86.68 89.36
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)
C6F11(493) C6F11(493) F[C](C(F)(F)C(F)=C(F)F)C(F)(F)C(F)(F)F 281.05
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-493.55 137.27 58.44 73.73 88.00 91.03
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(CsCdCsF1s)
C6F11(494) C6F11(494) F[C](C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)F 281.05
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-482.89 141.84 58.01 71.85 86.36 89.28
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) +
group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
C6F11(495) C6F11(495) F[C](C(F)(F)F)C(F)(F)C(F)(F)C(F)=C(F)F 281.05
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-471.10 142.76 57.73 72.01 86.69 89.44
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsH) +
group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
C6F11(496) C6F11(496) FC(F)=[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 281.05
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-464.48 138.95 58.79 73.13 86.90 89.79
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))
C6F11(497) C6F11(497) F[C]=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 281.05
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-461.64 147.76 62.21 76.43 90.93 93.86
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(498) S(498) F[C](F)C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 282.05
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-463.60 149.69 62.23 76.13 90.70 93.62
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(499) S(499) F[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F 282.05
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-515.15 139.69 60.05 75.13 90.65 94.30
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(500) S(500) FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 282.05
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-559.30 151.75 67.07 83.79 99.85 103.43
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(501) S(501) OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 299.06
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-557.84 151.11 67.59 84.61 100.67 104.03
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(502) S(502) OC(F)(C(F)F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 299.06
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-478.31 115.34 51.03 67.24 82.75 86.73
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCCFF) + group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFF) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclopentane)
C6F10(503) C6F10(503) FC(F)=C1C(F)(F)C(F)(F)C(F)(F)C1(F)F 262.05
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-426.28 128.79 52.55 66.57 81.15 85.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) +
ring(Cyclopentane) + radical(Tertalkyl) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F10(504) C6F10(504) F[C](F)[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)F 262.05
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-413.17 134.69 53.02 66.89 81.08 85.31
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) +
radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F10(505) C6F10(505) F[C]1C(F)(F)C(F)(F)C(F)([C](F)F)C1(F)F 262.05
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-410.03 134.55 52.96 66.86 81.10 85.43
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) +
radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F10(506) C6F10(506) F[C](F)C1(F)[C](F)C(F)(F)C(F)(F)C1(F)F 262.05
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-418.15 123.29 53.58 68.95 82.53 86.60
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cyclopentane) +
radical(CsCCl_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F10(507) C6F10(507) F[C]C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 262.05
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-394.32 114.92 47.66 63.32 78.22 82.02
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCCFF) + group(CsCCFH) + group(Cds-CdsCsCs) + group(CdCFF) +
ring(methylenecyclopentane) + radical(CsCdCsF1s) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F9(508) C6F9(508) F[C]1C(=C(F)F)C(F)(F)C(F)(F)C1(F)F 243.05
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-370.65 120.20 49.37 63.05 76.37 79.67
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ group(CdCsCdF) + group(CdCsCdF) + ring(Cyclopentene) + radical(CsCsF1sF1s) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F9(509) C6F9(509) F[C](F)C1(F)C(F)=C(F)C(F)(F)C1(F)F 243.05
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-369.96 120.27 48.95 62.05 75.85 78.93
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) +
group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ group(CdCsCdF) + group(CdCsCdF) + ring(Cyclopentene) +
radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F))
C6F9(510) C6F9(510) F[C](F)C1(F)C(F)(F)C(F)=C(F)C1(F)F 243.05
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-421.00 125.40 52.89 68.22 81.99 86.48
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CJ2_singlet-FCs) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentane)
C6F10(511) C6F10(511) F[C]C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 262.05
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-512.15 133.38 55.15 71.42 86.64 91.65
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F11(513) C6F11(513) F[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F 281.05
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-512.42 132.94 55.06 71.57 86.72 91.77
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F11(514) C6F11(514) F[C]1C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F 281.05
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-247.03 52.12 38.49 48.22 55.18 57.93
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(516) S(516) FC(=C(C(S(=O)(=O)O)(F)F)F)F 212.10
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-255.00 96.02 48.11 66.22 83.40 85.44
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) + group(CsCsCsFF)
+ group(CsCsCsFH) + group(CsCFFO) + ring(Cyclohexane) + radical(O2sJ-S2s) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F))
S(517) S(517) F[C]1C(F)(F)OS(C(C1(F)F)(F)F)(O)[O] 262.11
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.42 51.60 42.69 56.00 68.20 70.59
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d) +
radical(O2sJ-S6d)
S(518) S(518) FC(=C(C(C(S(=O)([O])[O])(F)F)(F)F)F)F 262.11
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-312.85 78.13 50.22 63.18 73.02 75.95
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(519) S(519) F[C](C(C(C(S(=O)(=O)[O])(F)F)(F)F)F)F 262.11
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-314.81 80.06 50.23 62.86 72.80 75.70
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(520) S(520) FC([C](C(C(S(=O)(=O)[O])(F)F)(F)F)F)F 262.11
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-270.76 72.64 43.71 55.50 61.43 63.60
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) +
missing(O2d-S4d) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-(S4d-OdC))
S(521) S(521) FC(=C(C(C(S(=O)[O])(F)F)(F)F)F)F 245.10
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-299.32 73.25 48.11 59.79 67.51 69.46
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Cs_P)
S(522) S(522) FC(=C(C([C](S(=O)(=O)O)F)(F)F)F)F 243.11
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-245.66 71.06 44.52 55.94 65.33 68.08
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsH) +
group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
S(523) S(523) FC(=[C]C(C(S(=O)(=O)O)(F)F)(F)F)F 243.11
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-239.04 67.25 45.59 57.04 65.55 68.42
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))
S(524) S(524) F[C]=C(C(C(S(=O)(=O)O)(F)F)(F)F)F 243.11
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-317.82 72.49 47.99 60.21 69.00 71.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)
S(525) S(525) FC(=C(C(C(S(=O)(=O)[O])(F)F)(F)F)F)F 261.10
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-289.41 90.44 48.74 62.30 73.00 76.22
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsC2sFFF) +
group(CsJ2_singlet-CsH)
S(526) S(526) FC(C(S(=O)(=O)O)(F)F)([C]C(F)(F)F)F 262.11
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-290.90 55.93 48.85 59.49 68.95 70.66
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds-CdsCsCs) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(527) S(527) FOS(=C(C(C(=C(F)F)F)(F)F)F)(=O)O 262.11
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-306.54 53.71 47.99 59.03 68.67 70.54
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(Cds-
CdsCsCs) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(528) S(528) FC(=C(C(OS(=C(F)F)(=O)O)(F)F)F)F 262.11
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-359.58 68.56 47.44 60.61 70.65 74.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(529) S(529) FC(=C(C(F)(F)F)F)C(S(=O)(=O)O)(F)F 262.11
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-270.71 87.04 44.78 55.28 63.97 67.24
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cds-CdsCsCs) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(530) S(530) FC(=C(F)F)C(=C(S(=O)(=O)O)F)F 224.11
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-212.52 59.02 41.03 51.91 60.13 63.36
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCddCF) +
group(CdCddFF) + group(Cdd-CdsCds)
S(531) S(531) FC(=C=C(F)F)C(S(=O)(=O)O)(F)F 224.11
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-200.44 58.87 41.24 51.73 59.90 63.21
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Ct-CtCs) + group(CtCF)
S(532) S(532) FC#CC(C(S(=O)(=O)O)(F)F)(F)F 224.11
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.53 52.67 44.36 58.46 71.91 75.00
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d)
S(533) S(533) FC(=C(C(C(S(=O)(O)[O])(F)F)(F)F)F)F 263.12
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-264.24 109.59 53.98 70.08 82.71 84.77
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)
S(534) S(534) FC(=C(C(C(S(O)(O)[O])(F)F)(F)F)F)F 263.12
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-340.53 75.47 50.76 64.17 74.89 78.44
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(535) S(535) F[C](C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F 263.12
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-342.49 77.40 50.78 63.85 74.67 78.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(536) S(536) FC([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F 263.12
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-438.20 79.46 55.61 71.55 83.80 88.02
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
S(537) S(537) FC(C(C(S(=O)(=O)O)(F)F)(F)F)C(F)(F)O 280.13
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-436.73 78.82 56.13 72.39 84.62 88.61
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
S(538) S(538) FC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)O)F 280.13
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-231.97 97.09 32.69 41.01 49.50 52.14
Thermo library: CHOF_G4
C4F6(539) C4F6(539) FC(F)=C(F)C(F)=C(F)F 162.03
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.54 108.52 33.58 41.46 49.61 51.56
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) +
radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))
C4F6(540) C4F6(540) F[C](F)C(F)(F)[C]=C(F)F 162.03
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.51 104.94 34.90 42.28 49.68 51.55
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) + radical(Cdj(Cd-
CsF1s)(F1s))
C4F6(541) C4F6(541) F[C]=C(F)C(F)(F)[C](F)F 162.03
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.88 99.21 35.54 42.62 50.37 51.52
Thermo library: CHOF_G4 + radical(CsCCl_triplet)
C4F6(542) C4F6(542) F[C]C(F)(F)C(F)=C(F)F 162.03
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.19 98.04 29.37 36.57 45.19 47.19
Thermo library: CHOF_G4
C4F5(543) C4F5(543) FC(F)=[C]C(F)=C(F)F 143.03
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.43 96.17 30.62 37.28 44.46 46.55
Thermo library: CHOF_G4
C4F5(544) C4F5(544) FC#CC(F)(F)[C](F)F 143.03
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-278.10 106.38 35.48 44.94 55.02 57.49
Thermo library: CHOF_G4
C4F7(545) C4F7(545) FC(F)=[C]C(F)(F)C(F)(F)F 181.03
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-270.42 104.65 37.42 46.26 55.06 57.35
Thermo library: CHOF_G4
C4F7(546) C4F7(546) F[C]=C(F)C(F)(F)C(F)(F)F 181.03
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-263.59 112.81 40.61 49.41 58.84 61.36
Thermo library: CHOF_G4 + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-
CsF1sH)(F1s)(F1s))
C4HF7(547) C4HF7(547) F[C](F)C(F)C(F)(F)[C](F)F 182.04
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-265.55 114.73 40.62 49.11 58.61 61.13
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C4HF7(548) C4HF7(548) F[C](F)C(F)(F)[C](F)C(F)F 182.04
550.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-364.17 116.88 45.38 56.84 68.02 70.92
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(550) S(550) OC(F)(F)C(F)C(F)(F)[C](F)F 199.05
551.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-362.71 116.25 45.90 57.67 68.84 71.51
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(551) S(551) OC(F)(C(F)F)C(F)(F)[C](F)F 199.05
552.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-222.21 92.20 31.41 40.76 50.20 53.03
Thermo group additivity estimation: group(CsCCFF) + group(CsCCFF) + group(Cds-
CdsCsCs) + group(CdCFF) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + ring(Cs-Cs(F)(F)-Cd(Cd))
C4F6(552) C4F6(552) FC(F)=C1C(F)(F)C1(F)F 162.03
553.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.29 100.41 32.72 40.62 50.05 52.58
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFH) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(Tertalkyl)
+ radical(Csj(Cs-CsCsH)(F1s)(F1s)_1959_ring) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)
C4F6(553) C4F6(553) F[C](F)[C]1C(F)(F)C1(F)F 162.03
554.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.30 103.00 33.30 42.23 51.03 53.49
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs(F)(F)-Cs(C)-Cs) +
radical(Csj(Cs-F1sCsCs)(Cs-CsF1sF1s)(F1s)_ring) +
radical(Csj(Cs-F1sCsCs)(F1s)(F1s)_1977_ring) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F))
C4F6(554) C4F6(554) F[C](F)C1(F)[C](F)C1(F)F 162.03
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.82 96.60 32.96 41.48 50.84 53.18
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFHH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cs(F)(F)-Cs(C)-Cs) +
radical(CsCCl_triplet) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F))
C4F6(555) C4F6(555) F[C]C1(F)C(F)(F)C1(F)F 162.03
556.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.39 85.49 25.91 32.97 40.13 42.01
Thermo library: CHOF_G4
C3F5(556) C3F5(556) F[C]1C(F)(F)C1(F)F 131.02
557.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.95 92.61 29.31 37.12 45.05 47.51
Thermo library: CHOF_G4
C4F5(557) C4F5(557) F[C](F)C1=C(F)C1(F)F 143.03
558.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.22 93.16 28.86 37.00 45.03 47.50
Thermo library: CHOF_G4
C4F5(558) C4F5(558) F[C](F)C1(F)C(F)=C1F 143.03
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.81 98.41 32.62 41.24 50.07 52.38
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CJ2_singlet-FCs) + longDistanceInteraction_cyclic(3ring-
Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + ring(Cs-Cs(F)(F)-Cs)
C4F6(559) C4F6(559) F[C]C1(F)C(F)(F)C1(F)F 162.03
560.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-285.76 102.07 34.47 43.46 54.65 57.79
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFF) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(Tertalkyl)
+ longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)
C4F7(560) C4F7(560) FC(F)(F)[C]1C(F)(F)C1(F)F 181.03
561.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-259.26 102.43 35.17 45.51 55.66 58.92
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs) +
radical(Csj(Cs-F1sCsCs)(Cs-CsF1sF1s)(F1s)_ring) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F))
C4F7(561) C4F7(561) F[C]1C(F)(F)C1(F)C(F)(F)F 181.03
562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-302.87 102.29 36.67 47.64 59.68 63.53
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + ring(Cs(F)(F)-Cs(C)-Cs)
C4HF7(562) C4HF7(562) FC(F)C1(F)C(F)(F)C1(F)F 182.04
563.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-514.85 162.13 61.96 78.35 94.37 97.58
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsC2sFFF) +
group(CsJ2_singlet-CsH)
C6F12(563) C6F12(563) FC(F)(F)[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 300.04
564.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-585.93 140.54 59.86 76.18 91.79 95.42
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
C6F12(564) C6F12(564) FC(=C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 300.04
565.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-446.80 131.38 53.63 67.23 81.07 84.29
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C6F10(565) C6F10(565) FC(F)=C(F)C(F)(F)C(F)=C(F)C(F)(F)F 262.05
566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-446.32 129.93 53.30 68.11 82.00 85.02
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C6F10(566) C6F10(566) FC(F)=C(F)C(F)=C(F)C(F)(F)C(F)(F)F 262.05
567.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-438.87 131.00 53.45 67.49 81.27 84.59
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCddCF) +
group(CdCddFF) + group(Cdd-CdsCds)
C6F10(567) C6F10(567) FC(F)=C=C(F)C(F)(F)C(F)(F)C(F)(F)F 262.05
568.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-425.89 130.56 54.45 67.83 81.24 84.59
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Ct-CtCs) +
group(CtCF)
C6F10(568) C6F10(568) FC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 262.05
569.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-565.97 147.17 63.97 80.25 96.25 99.80
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-
CsF1sH)(F1s)(F1s))
S(569) S(569) F[C](F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 301.05
570.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-567.93 149.09 63.99 79.95 96.02 99.56
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(570) S(570) F[C](C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 301.05
571.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-663.64 151.15 68.83 87.62 105.16 109.39
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(571) S(571) OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 318.06
572.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-662.18 150.52 69.35 88.45 105.97 109.99
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(572) S(572) OC(F)(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 318.06
573.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-244.57 83.98 29.12 36.90 45.44 47.61
Thermo library: CHOF_G4
C3F6(573) C3F6(573) FC1(F)C(F)(F)C1(F)F 150.02
574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-330.46 97.95 35.87 47.61 59.46 63.81
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs)
C4HF7(574) C4HF7(574) FC1C(F)(F)C(F)(F)C1(F)F 182.04
575.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-369.83 130.88 51.61 63.08 75.03 77.45
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5HF9(575) C5HF9(575) F[C](F)C(F)(F)C(F)([C](F)F)C(F)F 232.05
576.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-351.38 113.16 42.95 55.18 69.29 73.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Tertalkyl) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5HF8(576) C5HF8(576) FC(F)[C]1C(F)(F)C(F)(F)C1(F)F 213.05
577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-335.81 118.58 42.87 55.72 69.43 73.99
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5HF8(577) C5HF8(577) F[C]1C(F)(F)C(F)(F)C1(F)C(F)F 213.05
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-337.87 116.92 43.57 57.13 70.14 74.46
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5HF8(578) C5HF8(578) F[C]1C(F)(F)C(F)(C(F)F)C1(F)F 213.05
579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-338.00 113.51 45.11 57.54 70.24 74.13
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Csj(Cs-F1sCsCs)(F1s)(H)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
+ longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5HF8(579) C5HF8(579) F[CH]C1(F)C(F)(F)C(F)(F)C1(F)F 213.05
580.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-306.77 103.90 38.93 51.25 64.21 67.99
Thermo group additivity estimation: group(CsCCFF) + group(CsCCFF) +
group(CsCFFH) + group(Cds-CdsCsCs) + group(CdCsCdF) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cd-Cs-Cs(F)(F)-Cd)
C5HF7(580) C5HF7(580) FC1=C(C(F)F)C(F)(F)C1(F)F 194.05
581.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-304.73 100.73 39.89 51.66 64.56 68.13
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) +
group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFH) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclobutane)
C5HF7(581) C5HF7(581) FC=C1C(F)(F)C(F)(F)C1(F)F 194.05
582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-295.63 104.92 39.43 51.70 64.33 68.42
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F))
+ longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + ring(Cd-Cs-Cs(F)(F)-Cd)
C5HF7(582) C5HF7(582) FC1=C(F)C(F)(C(F)F)C1(F)F 194.05
583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-269.03 98.48 30.00 37.82 47.63 50.36
Thermo library: CHOF_G4
C3HF6(583) C3HF6(583) F[C](C(F)F)C(F)(F)F 151.03
584.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-269.69 94.89 30.92 39.52 48.10 50.83
Thermo library: CHOF_G4
C3HF6(584) C3HF6(584) F[CH]C(F)(F)C(F)(F)F 151.03
585.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-231.74 85.42 26.75 34.42 42.93 45.58
Thermo library: CHOF_G4
C3HF5(585) C3HF5(585) FC=C(F)C(F)(F)F 132.03
586.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-219.25 88.90 27.21 33.83 42.54 45.36
Thermo library: CHOF_G4
C3HF5(586) C3HF5(586) FC(F)=C(F)C(F)F 132.03
587.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-370.23 114.40 42.70 52.14 63.79 66.93
Thermo library: CHOF_G4
C4HF8(587) C4HF8(587) F[C](C(F)F)C(F)(F)C(F)(F)F 201.04
588.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-369.87 113.10 43.68 53.63 64.06 67.17
Thermo library: CHOF_G4
C4HF8(588) C4HF8(588) F[C](C(F)(F)F)C(F)(F)C(F)F 201.04
589.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.86 112.34 42.33 53.31 64.15 67.33
Thermo library: CHOF_G4
C4HF8(589) C4HF8(589) F[CH]C(F)(F)C(F)(F)C(F)(F)F 201.04
590.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-329.07 104.05 36.79 46.81 58.35 61.85
Thermo library: CHOF_G4
C4HF7(590) C4HF7(590) FC(=C(F)C(F)(F)F)C(F)F 182.04
591.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-332.04 102.57 38.03 48.13 58.91 61.99
Thermo library: CHOF_G4
C4HF7(591) C4HF7(591) FC=C(F)C(F)(F)C(F)(F)F 182.04
592.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-452.85 110.83 46.44 61.36 75.33 80.55
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentane)
C5HF9(592) C5HF9(592) FC1C(F)(F)C(F)(F)C(F)(F)C1(F)F 232.05
593.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-472.01 146.27 62.89 77.41 91.46 94.13
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(593) S(593) F[C](F)C(F)(F)C(F)(C(F)F)C(F)(F)[C](F)F 282.05
594.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-467.39 148.31 62.45 76.56 90.94 93.71
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(594) S(594) F[C](F)C(F)(F)C(F)(F)C(F)([C](F)F)C(F)F 282.05
595.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-473.76 126.04 53.53 68.92 85.18 90.22
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) +
ring(Cyclopentane) + radical(Tertalkyl) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(595) S(595) FC(F)[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)F 263.06
596.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-458.20 131.46 53.44 69.45 85.33 90.71
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(596) S(596) F[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)F 263.06
597.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-461.34 131.60 53.50 69.48 85.31 90.59
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(597) S(597) F[C]1C(F)(F)C(F)(F)C(F)(C(F)F)C1(F)F 263.06
598.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-460.38 126.39 55.68 71.28 86.13 90.86
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cyclopentane) +
radical(Csj(Cs-F1sCsCs)(F1s)(H)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
+ longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(598) S(598) F[CH]C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 263.06
599.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-430.20 116.53 49.20 64.47 80.00 84.07
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) +
group(CsCCFF) + group(CsCFFH) + group(Cds-CdsCsCs) + group(CdCsCdF) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)
C6HF9(599) C6HF9(599) FC1=C(C(F)F)C(F)(F)C(F)(F)C1(F)F 244.06
600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-430.59 112.24 49.05 65.20 81.14 85.69
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCCFF) + group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFH) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclopentane)
C6HF9(600) C6HF9(600) FC=C1C(F)(F)C(F)(F)C(F)(F)C1(F)F 244.06
601.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-419.06 117.54 49.69 64.92 80.11 84.51
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ group(CdCsCdF) + group(CdCsCdF) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)
C6HF9(601) C6HF9(601) FC1=C(F)C(F)(C(F)F)C(F)(F)C1(F)F 244.06
602.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-418.12 117.18 49.43 64.68 80.06 84.24
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) +
group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ group(CdCsCdF) + group(CdCsCdF) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + ring(Cyclopentene)
C6HF9(602) C6HF9(602) FC1=C(F)C(F)(F)C(F)(C(F)F)C1(F)F 244.06
603.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.98 88.69 24.69 31.48 38.90 40.90
Thermo library: CHOF_G4
C3F5(603) C3F5(603) FC(F)=[C]C(F)(F)F 131.02
604.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.26 87.25 26.19 32.64 39.23 41.00
Thermo library: CHOF_G4
C3F5(604) C3F5(604) F[C]=C(F)C(F)(F)F 131.02
605.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-213.76 108.14 29.01 37.55 46.20 48.44
Thermo group additivity estimation: group(CsC2sFFF) + group(CsC2sFFF) +
group(CsJ2_singlet-CsH)
C3F6(605) C3F6(605) FC(F)(F)[C]C(F)(F)F 150.02
606.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.68 78.42 21.75 27.70 33.88 35.88
Thermo library: CHOF_G4
C3F4(606) C3F4(606) FC(F)=C=C(F)F 112.03
607.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.87 77.62 22.53 28.08 34.14 35.81
Thermo library: CHOF_G4
C3F4(607) C3F4(607) FC#CC(F)(F)F 112.03
608.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-367.83 99.65 36.20 46.32 56.99 60.37
Thermo library: CHOF_G4
S(608) S(608) OC(F)(F)C(F)C(F)(F)F 168.04
609.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-362.54 98.43 36.69 47.20 57.80 60.94
Thermo library: CHOF_G4
S(609) S(609) OC(F)(C(F)F)C(F)(F)F 168.04
610.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-269.18 96.20 30.84 39.01 47.97 50.79
Thermo library: CHOF_G4
C3HF6(610) C3HF6(610) F[C](F)C(F)C(F)(F)F 151.03
611.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-234.19 102.26 35.36 43.49 53.81 56.86
Thermo library: CHOF_G4
C4HF6(611) C4HF6(611) F[C](F)C(F)=C(F)C(F)F 163.04
612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-222.77 104.90 35.43 43.42 53.07 56.12
Thermo library: CHOF_G4
C4HF6(612) C4HF6(612) F[CH]C(F)(F)C(F)=C(F)F 163.04
613.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-222.37 103.59 34.32 42.97 53.59 56.34
Thermo library: CHOF_G4
C4HF6(613) C4HF6(613) FC(F)=[C]C(F)(F)C(F)F 163.04
614.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-214.57 103.65 35.11 43.19 53.17 56.19
Thermo library: CHOF_G4
C4HF6(614) C4HF6(614) F[C]=C(F)C(F)(F)C(F)F 163.04
615.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-263.93 125.43 38.58 49.29 60.96 63.98
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsC2sFFF) +
group(CsJ2_singlet-CsH)
C4HF7(615) C4HF7(615) FC(F)C(F)(F)[C]C(F)(F)F 182.04
616.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-270.99 107.99 38.81 48.66 58.89 61.44
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)
C4HF7(616) C4HF7(616) F[C]C(F)(F)C(F)(F)C(F)F 182.04
617.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.35 91.75 32.14 39.77 48.56 51.13
Thermo library: CHOF_G4
C4HF5(617) C4HF5(617) FC=C(F)C(F)=C(F)F 144.04
618.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-183.88 95.84 29.62 37.63 47.88 50.93
Thermo library: CHOF_G4
C4HF5(618) C4HF5(618) FC(F)=C=C(F)C(F)F 144.04
619.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.86 93.88 31.25 39.30 48.08 51.21
Thermo library: CHOF_G4
C4HF5(619) C4HF5(619) FC#CC(F)(F)C(F)F 144.04
620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-313.72 109.65 41.76 52.09 63.02 66.49
Thermo library: CHOF_G4
S(620) S(620) F[C](F)C(F)C(F)(F)C(F)F 183.05
621.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-314.85 114.20 40.85 50.02 61.92 65.84
Thermo library: CHOF_G4
S(621) S(621) F[C](C(F)F)C(F)(F)C(F)F 183.05
622.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-412.72 114.45 45.43 58.57 71.74 75.78
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)
S(622) S(622) OC(F)(F)C(F)C(F)(F)C(F)F 200.05
623.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-411.25 113.82 45.95 59.42 72.55 76.38
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)
S(623) S(623) OC(F)(C(F)F)C(F)(F)C(F)F 200.05
624.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-470.37 131.66 53.15 66.47 80.11 83.30
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(624) S(624) F[C](C(F)F)C(F)(F)C(F)(F)C(F)(F)F 251.05
625.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-476.39 131.71 53.17 66.46 80.14 83.25
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)
S(625) S(625) F[C](C(F)(F)C(F)F)C(F)(F)C(F)(F)F 251.05
626.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-467.76 131.44 52.48 65.68 79.82 83.17
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
S(626) S(626) F[C](C(F)(F)F)C(F)(F)C(F)(F)C(F)F 251.05
627.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-463.39 129.61 53.83 66.92 80.21 83.39
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(627) S(627) F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 251.05
628.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-431.88 122.03 47.31 60.36 74.16 77.85
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
C5HF9(628) C5HF9(628) FC(=C(F)C(F)(F)C(F)(F)F)C(F)F 232.05
629.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-432.57 121.27 47.32 60.60 74.29 78.07
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
C5HF9(629) C5HF9(629) FC(=C(F)C(F)(F)C(F)F)C(F)(F)F 232.05
630.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-429.18 119.67 48.60 61.58 74.71 78.21
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
C5HF9(630) C5HF9(630) FC=C(F)C(F)(F)C(F)(F)C(F)(F)F 232.05
631.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-459.97 116.45 47.15 60.57 73.38 77.00
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(631) S(631) OC(F)C(F)(F)C(F)(F)C(F)(F)F 218.05
632.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-467.84 145.60 62.27 78.50 94.36 97.88
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)
S(632) S(632) OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C]F 280.06
633.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-575.03 101.55 68.83 86.86 100.98 104.99
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)
S(633) S(633) OC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F 348.12
634.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-379.71 96.25 71.49 93.15 113.02 117.21
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(O2sJ-S6d)
S(634) S(634) OC(C(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)(F)F)F 380.14
635.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-387.23 102.25 73.25 92.49 111.87 115.76
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(635) S(635) O[C](C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F 380.14
636.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-550.05 117.29 72.46 92.74 106.20 110.23
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-(S4d-OdC))
S(636) S(636) OC(C(C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F 363.13
638.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-583.61 117.89 76.89 96.93 112.35 116.03
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
group(CsCFHO) + radical(Cs_P)
S(638) S(638) F[C](C(C(C(C(C(F)O)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O 361.14
639.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-539.99 114.48 74.13 93.80 110.27 114.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
radical(CsCsCsF1s)
S(639) S(639) OC(C(C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)(F)F)F 361.14
640.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-544.99 114.48 74.13 93.80 110.27 114.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
radical(CsCsCsF1s)
S(640) S(640) OC(C(C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)(F)F)F 361.14
641.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-539.99 114.48 74.13 93.80 110.27 114.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
radical(CsCsCsF1s)
S(641) S(641) OC(C([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)(F)F)F 361.14
642.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-533.42 114.85 73.79 93.31 110.03 114.75
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + radical(CsCsCsF1s)
S(642) S(642) OC([C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F 361.14
643.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-533.81 114.83 72.76 92.24 109.73 114.92
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(643) S(643) O[CH]C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F 361.14
644.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-597.11 117.14 76.77 97.34 113.83 118.14
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s)
S(644) S(644) OC(C(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F 379.13
645.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-530.64 110.21 73.15 91.25 106.60 110.79
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(645) S(645) F[CH]C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F 363.13
646.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-570.85 114.99 75.56 95.41 111.80 116.47
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sj(Cs-CsF1sH))
S(646) S(646) [O]C(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F 379.13
647.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-578.19 119.42 77.40 95.36 110.76 114.87
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(647) S(647) O[C](C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F 379.13
648.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-496.43 100.27 67.93 85.91 101.10 105.60
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(648) S(648) FC=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F 344.13
649.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-571.09 100.86 76.84 96.13 113.57 117.09
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds-
CdsCsCs)
S(649) S(649) FOS(=C(C(C(C(C(C(F)O)(F)F)(F)F)(F)F)(F)F)F)(=O)O 380.14
650.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-586.73 98.64 75.98 95.67 113.30 116.98
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds-
CdsCsCs)
S(650) S(650) FC(=S(=O)(OC(C(C(C(C(F)O)(F)F)(F)F)(F)F)(F)F)O)F 380.14
651.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-547.86 108.10 70.86 89.75 105.95 110.58
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)
S(651) S(651) O=CC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F 360.13
652.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-505.59 103.31 69.75 88.77 104.66 109.52
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(652) S(652) OC(C(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)(F)F)F 342.14
653.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-555.37 133.46 73.15 91.17 107.63 112.91
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-
CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(653) S(653) FC(=C(S(=O)(=O)O)F)C(C(C(C(F)O)(F)F)(F)F)(F)F 342.14
654.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-501.49 103.58 68.95 88.24 104.45 109.37
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(654) S(654) OC(C(C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F)(F)F)F 342.14
655.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-499.33 104.10 69.16 88.05 104.34 109.45
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(655) S(655) FC(=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)C(F)O 342.14
656.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-499.80 100.69 70.51 90.48 105.35 110.20
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)
S(656) S(656) OC=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F 342.14
657.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-544.02 106.18 72.91 92.03 106.65 110.75
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(657) S(657) OC(=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F 360.13
658.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-433.82 97.32 73.16 95.61 116.74 121.61
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d)
S(658) S(658) OC(C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F 381.15
659.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-543.53 154.24 82.78 107.24 127.53 131.39
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s)
S(659) S(659) OC(C(C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F 381.15
660.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-501.00 138.98 58.59 72.18 85.18 87.90
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(660) S(660) OC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 267.04
661.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-516.87 142.44 61.83 78.02 94.29 98.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(661) S(661) OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F 280.06
662.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-459.39 152.28 63.55 78.64 94.23 97.67
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(662) S(662) OC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 280.06
663.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-465.97 151.91 63.89 79.12 94.47 97.72
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(663) S(663) OC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)[C](F)F 280.06
664.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-470.97 151.91 63.89 79.12 94.47 97.72
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(664) S(664) OC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)[C](F)F 280.06
665.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-465.72 153.27 63.34 78.23 93.99 97.34
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(665) S(665) OC(F)C(F)(F)C(F)(F)C(F)(F)[C](F)[C](F)F 280.06
666.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-459.79 152.26 62.52 77.56 93.93 97.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(666) S(666) O[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 280.06
667.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-456.62 147.64 62.91 76.58 90.80 93.71
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(667) S(667) F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 282.05
668.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-496.83 152.42 65.32 80.74 96.00 99.38
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(668) S(668) [O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 298.05
669.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-504.17 156.84 67.16 80.70 94.95 97.80
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(669) S(669) O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 298.05
670.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-422.41 137.70 57.69 71.23 85.30 88.52
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(670) S(670) FC=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 263.06
671.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-466.13 143.41 63.61 79.72 95.11 98.29
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(CsCCl_triplet)
S(671) S(671) OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C]F 280.06
672.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-473.83 145.53 60.62 75.07 90.16 93.49
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(672) S(672) O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 279.06
673.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-427.22 141.13 58.11 73.15 88.61 92.34
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
S(673) S(673) OC(F)C(F)(F)C(F)=C(F)C(F)(F)[C](F)F 261.06
674.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-425.30 141.53 58.92 73.37 88.54 92.36
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(674) S(674) OC(F)C(F)=C(F)C(F)(F)C(F)(F)[C](F)F 261.06
675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-439.47 138.18 58.52 74.49 90.06 93.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFHO) + group(CdCsCdF)
+ group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(CsCdCsF1s)
S(675) S(675) OC(F)C(F)(F)C(F)(F)[C](F)C(F)=C(F)F 261.06
676.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-425.77 138.12 60.28 75.76 89.58 93.10
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(676) S(676) OC=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 261.06
677.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-470.00 143.61 62.67 77.36 90.85 93.67
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(677) S(677) OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 279.06
680.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-570.30 151.31 65.65 82.94 99.79 103.67
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)
S(680) S(680) OC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)(F)F 299.06
681.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-575.67 151.89 65.79 82.83 99.69 103.43
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFF)
+ longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)
S(681) S(681) OC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)(F)F 299.06
682.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-563.73 151.68 65.31 82.46 99.55 103.61
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)
S(682) S(682) OC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 299.06
683.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-567.04 151.62 65.11 82.05 99.37 103.35
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F))
+ longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
S(683) S(683) OC(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)(F)F 299.06
684.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-564.12 151.67 64.28 81.38 99.25 103.78
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(684) S(684) O[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 299.06
685.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-599.31 149.47 67.14 85.33 103.66 108.36
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)
S(685) S(685) OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 300.07
686.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-510.94 138.82 58.08 71.03 84.37 87.48
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(686) S(686) O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 267.04
688.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-518.54 141.18 62.73 79.03 94.60 98.49
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(688) S(688) OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 280.06
689.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-467.92 154.41 64.02 77.84 93.26 96.81
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(689) S(689) O[C](F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F 280.06
690.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-472.92 154.41 64.02 77.84 93.26 96.81
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(690) S(690) O[C](F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F 280.06
691.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-467.27 154.94 64.14 77.74 93.13 96.63
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(691) S(691) O[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F 280.06
692.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-462.19 154.45 63.71 77.38 93.09 96.75
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) +
radical(Csj(Cs-F1sCsH)(F1s)(O2s-H))
S(692) S(692) O[C](F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 280.06
693.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-460.29 152.89 64.82 78.19 93.23 96.71
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(H))
S(693) S(693) O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F 280.06
694.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-498.78 154.92 65.45 79.46 94.79 98.47
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(694) S(694) [O][C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 298.05
695.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-557.07 151.52 68.19 84.25 100.25 103.51
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sO2sCs)(F1s)(F1s))
S(695) S(695) OC(F)([C](F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F 299.06
696.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-440.12 145.06 64.94 80.24 94.39 97.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CH2_triplet)
S(696) S(696) O[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 280.06
697.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-464.41 140.66 61.83 76.82 91.47 94.36
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(CsCCl_triplet)
S(697) S(697) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 282.05
698.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-429.38 141.87 58.65 73.03 88.18 91.89
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(CsCsF1sO2s)
S(698) S(698) O[C](F)C(F)(F)C(F)=C(F)C(F)(F)C(F)F 261.06
699.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-429.75 144.23 58.78 71.96 87.33 91.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(699) S(699) O[C](F)C(F)(F)C(F)(F)C(F)=C(F)C(F)F 261.06
700.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-441.15 136.92 59.42 75.50 90.36 94.11
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCdCsF1s)
S(700) S(700) OC(F)=C(F)[C](F)C(F)(F)C(F)(F)C(F)F 261.06
701.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-426.08 142.95 59.60 72.84 87.74 91.52
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(701) S(701) O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF 261.06
702.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-470.28 147.37 61.90 75.07 89.34 92.48
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(702) S(702) O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F 279.06
703.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-466.12 142.85 60.49 75.61 90.72 93.95
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)
S(703) S(703) F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 282.05
704.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-567.32 153.98 66.30 82.81 99.40 103.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)
S(704) S(704) OC(F)(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F 299.06
705.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-567.32 153.98 66.30 82.81 99.40 103.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)
S(705) S(705) OC(F)(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F 299.06
706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-561.67 154.51 66.42 82.70 99.27 102.99
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(706) S(706) OC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F 299.06
707.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-562.32 153.98 66.30 82.81 99.40 103.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)
S(707) S(707) OC(F)(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 299.06
708.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-554.69 152.45 67.10 83.15 99.37 103.08
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(708) S(708) OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F 299.06
709.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-350.24 115.12 43.69 55.47 67.92 71.70
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH))
S(709) S(709) [O]C(F)C(F)(F)C(F)(F)C(F)F 199.05
710.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-207.23 81.58 23.76 30.67 38.19 40.31
Thermo library: CHOF_G4
S(710) S(710) [O]C(F)C(F)(F)F 117.02
711.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.05 65.69 12.76 17.17 22.14 23.86
Thermo library: CHOF_G4
CHF2O(711) CHF2O(711) [O]C(F)F 67.01
712.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-307.78 98.95 34.86 44.51 53.89 56.80
Thermo library: CHOF_G4
S(712) S(712) [O]C(F)C(F)(F)C(F)(F)F 167.03
713.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-406.03 116.96 45.40 57.65 69.49 72.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sj(Cs-CsF1sH))
S(713) S(713) [O]C(F)C(F)(F)C(F)(F)C(F)(F)F 217.04
714.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-424.81 125.67 49.83 63.27 77.98 82.06
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)
S(714) S(714) O=CC(F)(F)C(F)(F)C(F)(F)C(F)F 230.06
715.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-356.44 132.92 51.00 63.93 78.15 82.08
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(CsCsCsF1s)
S(715) S(715) [O]C(F)[C](F)C(F)(F)C(F)(F)C(F)F 230.06
716.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-363.01 132.55 51.34 64.41 78.40 82.14
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(O2sj(Cs-CsF1sH)) +
radical(CsCsCsF1s)
S(716) S(716) [O]C(F)C(F)(F)[C](F)C(F)(F)C(F)F 230.06
717.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-362.36 133.08 51.46 64.31 78.27 81.96
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(717) S(717) [O]C(F)C(F)(F)C(F)(F)[C](F)C(F)F 230.06
718.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-357.01 133.30 49.78 62.36 78.46 82.61
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCOJ) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(718) S(718) [O][CH]C(F)(F)C(F)(F)C(F)(F)C(F)F 230.06
719.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-355.38 131.03 52.14 64.76 78.37 82.04
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(719) S(719) [O]C(F)C(F)(F)C(F)(F)C(F)(F)[CH]F 230.06
720.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.34 81.72 21.34 27.28 33.01 34.63
Thermo library: CHOF_G4 + radical(O2sj(Cs-CsF1sH)) +
radical(Csj(Cs-F1sO2sH)(F1s)(F1s))
S(720) S(720) [O]C(F)[C](F)F 98.02
721.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-203.69 99.65 33.65 40.63 48.44 50.50
Thermo library: CHOF_G4 + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(721) S(721) [O]C(F)C(F)(F)[C](F)F 148.03
722.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.89 63.16 11.49 13.84 16.96 18.15
Thermo library: CHOF_G4 + radical(CsOJ) + radical(CsF1sHO2s)
CHFO(722) CHFO(722) [O][CH]F 48.02
723.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-301.69 117.56 43.63 53.78 64.18 66.87
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(723) S(723) [O]C(F)C(F)(F)C(F)(F)[C](F)F 198.04
724.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-407.59 127.77 52.12 64.78 78.64 82.27
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(724) S(724) F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)F 233.05
725.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-322.27 121.26 46.24 59.12 73.01 77.20
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-F1sCdH))
S(725) S(725) [O]C(F)C(F)=C(F)C(F)(F)C(F)F 211.06
726.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-319.84 122.38 46.10 58.53 72.46 76.56
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))
S(726) S(726) [O]C(F)C(F)(F)C(F)=C(F)C(F)F 211.06
727.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-344.35 120.73 46.38 59.30 73.25 77.30
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) +
radical(CsCOCsF1s)
S(727) S(727) O=C[C](F)C(F)(F)C(F)(F)C(F)F 211.06
728.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-321.17 121.09 46.92 59.41 72.87 76.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))
S(728) S(728) [O]C(F)C(F)(F)C(F)(F)C(F)=CF 211.06
729.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-404.68 125.36 48.65 61.52 74.88 78.24
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
radical(CsCOCsF1s)
S(729) S(729) O=C(F)[C](F)C(F)(F)C(F)(F)C(F)F 229.05
730.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-365.37 125.52 49.22 61.64 74.47 77.81
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sj(Cs-CsF1sH))
S(730) S(730) [O]C(F)C(F)(F)C(F)(F)C(F)=C(F)F 229.05
731.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-384.34 135.75 55.95 70.49 85.08 88.18
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)
S(731) S(731) FOC(F)C(F)(F)[C](F)C(F)(F)C(F)F 249.05
732.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-377.76 136.12 55.61 70.01 84.85 88.12
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)
S(732) S(732) FOC(F)[C](F)C(F)(F)C(F)(F)C(F)F 249.05
733.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-383.69 136.28 56.07 70.39 84.96 88.00
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(733) S(733) FOC(F)C(F)(F)C(F)(F)[C](F)C(F)F 249.05
734.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-376.21 134.00 57.49 71.70 84.97 87.81
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCsJO)
S(734) S(734) FO[CH]C(F)(F)C(F)(F)C(F)(F)C(F)F 249.05
735.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-376.70 134.23 56.75 70.83 85.06 88.08
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(735) S(735) F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)OF 249.05
736.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-265.96 115.57 39.96 48.33 58.26 60.92
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) +
radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C4HF7(736) C4HF7(736) F[C](F)[C](F)C(F)(F)C(F)F 182.04
737.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-263.90 112.64 40.53 49.23 59.79 61.47
Thermo library: CHOF_G4 + radical(Csj(Cs-CsF1sF1s)(F1s)(H)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
C4HF7(737) C4HF7(737) F[CH]C(F)(F)C(F)(F)[C](F)F 182.04
738.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-271.69 105.66 39.45 49.48 60.44 62.15
Thermo library: CHOF_G4 + radical(CsCCl_triplet)
C4HF7(738) C4HF7(738) F[C]C(F)(F)C(F)(F)C(F)F 182.04
739.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-228.21 103.25 35.61 44.08 53.25 56.27
Thermo library: CHOF_G4
C4HF6(739) C4HF6(739) FC=C(F)C(F)(F)[C](F)F 163.04
741.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.15 61.48 10.93 14.91 20.55 22.89
Thermo library: CHOF_G4
CH2FO(741) CH2FO(741) [O]CF 49.02
742.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-310.38 94.28 32.64 42.15 52.50 55.89
Thermo library: CHOF_G4
S(742) S(742) FC(F)C(F)(F)C(F)F 152.04
743.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-314.34 110.17 39.82 51.02 62.93 66.58
Thermo library: CHOF_G4
S(743) S(743) F[CH]C(F)(F)C(F)(F)C(F)F 183.05
744.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-274.12 101.46 36.94 45.26 56.03 60.53
Thermo library: CHOF_G4
S(744) S(744) FC(=C(F)C(F)F)C(F)F 164.05
745.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-276.56 100.55 36.33 46.19 57.22 61.01
Thermo library: CHOF_G4
S(745) S(745) FC=C(F)C(F)(F)C(F)F 164.05
746.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-503.60 134.39 56.24 71.08 85.41 89.07
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sj(Cs-CsF1sH))
S(746) S(746) [O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 267.04
747.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-522.38 143.10 60.68 76.75 93.90 98.32
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)
S(747) S(747) O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 280.06
748.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-454.00 150.35 61.84 77.40 94.07 98.34
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(CsCsCsF1s)
S(748) S(748) [O]C(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 280.06
749.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-460.58 149.99 62.18 77.89 94.31 98.40
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(CsCsCsF1s)
S(749) S(749) [O]C(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F 280.06
750.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-465.58 149.99 62.18 77.89 94.31 98.40
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(O2sj(Cs-CsF1sH)) +
radical(CsCsCsF1s)
S(750) S(750) [O]C(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F 280.06
751.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-459.93 150.51 62.30 77.79 94.18 98.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(751) S(751) [O]C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F 280.06
752.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-454.58 150.74 60.62 75.84 94.37 98.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCOJ) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(752) S(752) [O][CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 280.06
753.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-452.94 148.46 62.98 78.24 94.28 98.30
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(753) S(753) [O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F 280.06
754.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-505.16 145.20 62.97 78.26 94.55 98.53
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(754) S(754) F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 283.06
755.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-422.08 139.09 57.01 72.29 88.51 92.93
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(O2sj(Cs-CsF1sH))
S(755) S(755) [O]C(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)F 261.06
756.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-419.83 138.69 57.08 72.58 88.93 93.45
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-F1sCdH))
S(756) S(756) [O]C(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)F 261.06
757.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-422.41 139.81 56.94 72.01 88.37 92.82
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))
S(757) S(757) [O]C(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)F 261.06
758.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-441.91 138.16 57.22 72.77 89.17 93.56
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) +
radical(CsCOCsF1s)
S(758) S(758) O=C[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 261.06
759.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-418.74 138.52 57.76 72.89 88.78 93.11
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))
S(759) S(759) [O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF 261.06
760.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-502.25 142.79 59.45 75.02 90.78 94.48
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
radical(CsCOCsF1s)
S(760) S(760) O=C(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 279.06
761.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-462.93 142.95 60.06 75.11 90.38 94.07
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sj(Cs-CsF1sH))
S(761) S(761) [O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F 279.06
762.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-481.90 153.19 66.79 83.97 101.00 104.44
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)
S(762) S(762) FOC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F 299.06
763.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-486.90 153.19 66.79 83.97 101.00 104.44
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH)
+ longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)
S(763) S(763) FOC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F 299.06
764.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-475.33 153.55 66.45 83.48 100.76 104.38
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)
S(764) S(764) FOC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 299.06
765.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-481.25 153.72 66.91 83.86 100.87 104.25
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(765) S(765) FOC(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F 299.06
766.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-473.77 151.44 68.33 85.17 100.88 104.07
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCsJO)
S(766) S(766) FO[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 299.06
767.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-474.27 151.66 67.59 84.31 100.97 104.34
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(767) S(767) F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)OF 299.06
768.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-371.68 131.73 51.27 62.76 74.92 77.54
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5HF9(768) C5HF9(768) F[C](F)C(F)(F)[C](F)C(F)(F)C(F)F 232.05
769.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.43 133.09 50.72 61.87 74.44 77.16
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
C5HF9(769) C5HF9(769) F[C](F)[C](F)C(F)(F)C(F)(F)C(F)F 232.05
770.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-328.26 121.66 45.42 56.50 68.91 72.04
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
C5HF8(770) C5HF8(770) F[C](F)C(F)(F)C(F)=C(F)C(F)F 213.05
771.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-340.19 118.00 45.90 58.12 70.51 73.65
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)
C5HF8(771) C5HF8(771) F[C](C(F)=C(F)F)C(F)(F)C(F)F 213.05
773.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-414.58 129.82 51.44 64.33 78.53 82.18
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(773) S(773) F[C](C(F)F)C(F)(F)C(F)(F)C(F)F 233.05
774.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-420.23 127.92 51.32 64.43 78.66 82.37
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)
S(774) S(774) F[C](C(F)(F)C(F)F)C(F)(F)C(F)F 233.05
775.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-377.06 119.12 46.08 58.55 72.72 76.79
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(775) S(775) FC(=C(F)C(F)(F)C(F)F)C(F)F 214.06
776.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-373.39 117.83 46.90 59.43 73.13 77.09
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(776) S(776) FC=C(F)C(F)(F)C(F)(F)C(F)F 214.06
777.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.47 59.46 11.02 15.07 21.06 23.30
Thermo library: DFT_QCI_thermo
CH2O2(777) CH2O2(777) O=CO 46.03
778.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.34 60.16 10.45 13.00 16.39 17.81
Thermo library: FFCM1(-)
CHO2(778) CHO2(778) O=[C]O 45.02
779.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.21 60.34 12.21 14.40 17.33 18.51
Thermo library: DFT_QCI_thermo
CHO2(779) CHO2(779) [O]C=O 45.02
780.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-256.11 108.99 36.35 45.22 54.39 56.24
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(COCsFO) +
group(CJ2_singlet-FCs)
C4F6O(780) C4F6O(780) O=C(F)C(F)(F)C(F)(F)[C]F 178.03
781.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-344.15 98.24 32.65 40.41 49.21 51.43
Thermo library: CHOF_G4
C3F6O(781) C3F6O(781) O=C(F)C(F)(F)C(F)(F)F 166.02
782.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.64 91.28 26.30 32.26 38.69 40.13
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) + group(COCsFO) +
group(CJ2_singlet-FCs)
C3F4O(782) C3F4O(782) O=C(F)C(F)(F)[C]F 128.02
783.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-353.68 126.42 47.19 58.69 70.30 72.50
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
group(CJ2_singlet-FCs)
C5F8O(783) C5F8O(783) O=C(F)C(F)(F)C(F)(F)C(F)(F)[C]F 228.04
784.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-443.37 114.71 42.94 54.23 65.25 67.88
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(COCsFO)
C4F8O(784) C4F8O(784) O=C(F)C(F)(F)C(F)(F)C(F)(F)F 216.03
785.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.07 72.24 16.51 19.72 22.96 23.92
Thermo library: CHOF_G4
C2F2O(785) C2F2O(785) O=C(F)[C]F 78.02
786.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-451.24 143.85 58.03 72.17 86.22 88.76
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
group(CJ2_singlet-FCs)
S(786) S(786) O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C]F 278.05
787.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-540.94 132.14 53.83 67.62 81.19 84.11
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(COCsFO)
S(787) S(787) O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 266.04
788.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-497.92 147.73 59.71 74.47 90.07 93.43
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
radical(CsCsCsF1s)
S(788) S(788) O=C(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F 279.06
789.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-502.92 147.73 59.71 74.47 90.07 93.43
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(COCsFO) +
radical(CsCsCsF1s)
S(789) S(789) O=C(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F 279.06
790.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-497.27 148.26 59.83 74.37 89.94 93.25
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(COCsFO) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(790) S(790) O=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F 279.06
791.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-490.28 146.20 60.51 74.82 90.04 93.34
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
group(COCsFO) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(791) S(791) O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F 279.06
792.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-484.54 144.70 59.36 74.51 90.11 93.59
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) +
radical(COj(Cs-F1sF1sCs)(O2d))
S(792) S(792) O=[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 279.06
793.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-240.56 98.39 30.80 36.78 43.68 45.66
Thermo library: CHOF_G4
C3F5O(793) C3F5O(793) O=C(F)C(F)(F)[C](F)F 147.02
794.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-339.03 115.30 41.16 50.37 59.94 61.90
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C4F7O(794) C4F7O(794) O=C(F)C(F)(F)C(F)(F)[C](F)F 197.03
795.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.91 77.05 19.43 23.71 28.84 30.30
Thermo library: CHOF_G4
C2F3O(795) C2F3O(795) O=C(F)[C](F)F 97.02
796.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-436.60 132.73 52.00 63.84 75.86 78.16
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5F9O(796) C5F9O(796) O=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 247.04
797.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-534.17 150.16 62.85 77.32 91.77 94.42
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(797) S(797) O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F 297.05
798.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-480.46 149.43 64.13 79.48 96.06 99.49
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(798) S(798) FOC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 298.05
799.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-561.29 143.59 64.24 81.69 97.35 100.54
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCFO) + group(CdCFF)
+ longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(799) S(799) FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)F 298.05
800.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-463.52 136.56 55.33 69.38 84.48 88.11
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO)
S(800) S(800) O=C(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)F 260.06
801.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-459.75 137.55 54.47 68.59 84.13 87.85
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO)
S(801) S(801) O=C(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)F 260.06
802.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-460.19 133.86 54.34 69.22 84.85 89.12
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_noncyclic(Cd(F)-CO) + group(COCFO)
S(802) S(802) O=C(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)F 260.06
803.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-456.08 136.27 55.29 69.47 84.54 88.15
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(803) S(803) O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF 260.06
804.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-436.62 135.64 56.25 70.58 85.02 88.60
Thermo group additivity estimation: missing(O2d-Cdd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cd(Cdd-Od)CF) +
missing(Cdd-CdO2d)
S(804) S(804) O=C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 260.06
805.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-500.27 140.69 57.59 71.69 86.15 89.10
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) +
group(COCsFO) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(805) S(805) O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F 278.05
806.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-364.58 105.60 40.27 53.36 65.88 69.39
Thermo group additivity estimation: group(CsCCFF) + group(CsCCFF) +
group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-
CdsCsCs) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cd-Cs-Cs(F)(F)-Cd)
C5F8(806) C5F8(806) FC1=C(C(F)(F)F)C(F)(F)C1(F)F 212.04
807.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-308.50 115.72 40.98 52.86 65.31 69.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Tertalkyl) + radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5F8(807) C5F8(807) F[C]1C(F)(F)[C](C(F)(F)F)C1(F)F 212.04
808.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-309.65 118.73 40.45 51.35 64.48 68.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Tertalkyl) + radical(CsCsCsF1s) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5F8(808) C5F8(808) F[C]1[C](C(F)(F)F)C(F)(F)C1(F)F 212.04
810.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.30 91.29 32.67 42.54 51.56 54.14
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(CCJ2_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C4F6(810) C4F6(810) FC1(F)[C]C(F)(F)C1(F)F 162.03
812.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-278.39 97.38 35.34 47.92 60.85 65.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCCFF) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
group(CdCsCdF) + ring(Cd-Cs-Cs(F)(F)-Cd) + radical(Allyl_T) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F))
C5F7(812) C5F7(812) FC1=C(F)C(F)(F)[C]1C(F)(F)F 193.04
814.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-330.16 98.21 35.30 47.01 59.36 63.29
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_cyclic(3ring-
Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
ring(Cs(F)(F)-Cs(C)-Cs)
C4HF7(814) C4HF7(814) FC(F)(F)C1C(F)(F)C1(F)F 182.04
815.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-383.72 128.01 49.37 62.09 74.57 77.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
radical(Csj(Cs-CsCsH)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5HF9(815) C5HF9(815) F[C](F)C(C(F)(F)F)C(F)(F)[C](F)F 232.05
816.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-380.38 131.36 49.04 61.07 74.22 77.02
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsHH) +
group(CsCsFFF) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5HF9(816) C5HF9(816) F[C](F)C(F)(F)C(F)(F)[CH]C(F)(F)F 232.05
817.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-354.05 113.49 41.28 54.92 69.17 73.88
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5HF8(817) C5HF8(817) F[C]1C(C(F)(F)F)C(F)(F)C1(F)F 213.05
818.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-352.90 111.86 41.83 56.28 70.15 74.46
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F))
C5HF8(818) C5HF8(818) F[C]1C(F)(F)C(C(F)(F)F)C1(F)F 213.05
819.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-348.29 112.05 42.81 56.41 69.94 74.16
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cs-Cs-Cs(F)(F)-Cs) +
radical(Csj(Cs-CsCsH)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
+ longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5HF8(819) C5HF8(819) F[C](F)C1C(F)(F)C(F)(F)C1(F)F 213.05
820.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-240.93 92.14 33.91 44.29 54.73 58.08
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-
CsF1sF1s)(Cs-CsF1sF1s)(H)_ring) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
+ longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C4HF6(820) C4HF6(820) FC1(F)[CH]C(F)(F)C1(F)F 163.04
821.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-309.68 101.07 37.17 50.62 64.35 68.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCCFF) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + ring(Cd-Cs-Cs(F)(F)-Cd)
C5HF7(821) C5HF7(821) FC1=C(F)C(F)(F)C1C(F)(F)F 194.05
822.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-332.09 62.19 44.79 57.90 67.99 71.83
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO)
S(822) S(822) OC(C(C(S(=O)(=O)O)(F)F)(F)F)F 230.12
823.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.58 61.39 49.77 66.20 81.22 84.63
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(O2sJ-S6d)
S(823) S(823) OC(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)F 280.13
824.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-192.09 67.39 51.56 65.55 80.03 83.26
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(824) S(824) O[C](C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F 280.13
825.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-301.80 124.31 61.18 77.19 90.82 93.04
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(825) S(825) O[C](C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F 280.13
826.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.75 62.97 49.68 65.75 81.01 84.91
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d) + radical(O2sj(Cs-CsF1sH))
S(826) S(826) [O]C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F 280.13
827.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-294.46 119.89 59.31 77.37 91.80 94.69
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s) + radical(O2sj(Cs-CsF1sH))
S(827) S(827) [O]C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F 280.13
828.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-354.92 82.43 50.81 65.66 74.50 77.63
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-(S4d-OdC))
S(828) S(828) OC(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)F 263.12
829.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-388.48 83.03 55.20 70.02 80.51 83.53
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
group(CsCFHO) + radical(Cs_P)
S(829) S(829) OC(C(C([C](S(=O)(=O)O)F)(F)F)(F)F)F 261.13
830.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-339.86 79.62 52.44 66.88 78.43 82.31
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
radical(CsCsCsF1s)
S(830) S(830) OC(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)F 261.13
831.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-338.28 79.99 52.10 66.39 78.19 82.25
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + radical(CsCsCsF1s)
S(831) S(831) OC([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F 261.13
832.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-338.68 79.97 51.07 65.32 77.89 82.42
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(832) S(832) O[CH]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 261.13
833.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-401.98 82.28 55.08 70.43 81.99 85.63
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s)
S(833) S(833) OC(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F 279.12
834.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-335.51 75.34 51.46 64.30 74.78 78.27
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(834) S(834) F[CH]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 263.12
835.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-375.72 80.13 53.87 68.49 79.96 83.97
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sj(Cs-CsF1sH))
S(835) S(835) [O]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F 279.12
836.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-383.06 84.55 55.72 68.40 78.94 82.36
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(836) S(836) O[C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F 279.12
837.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-301.30 65.41 46.24 58.98 69.26 73.10
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(837) S(837) FC=C(C(C(S(=O)(=O)O)(F)F)(F)F)F 244.12
838.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-282.33 49.26 36.32 46.38 53.30 56.18
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)
S(838) S(838) OC(C(S(=O)(=O)O)(F)F)(F)F 198.10
839.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-375.96 66.00 55.15 69.18 81.74 84.58
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(Cds-
CdsCsCs)
S(839) S(839) FOS(=C(C(C(C(F)O)(F)F)(F)F)F)(=O)O 280.13
840.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-391.60 63.78 54.29 68.75 81.45 84.48
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(Cds-
CdsCsCs)
S(840) S(840) OC(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)F 280.13
841.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-352.73 73.24 49.17 62.83 74.11 78.08
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)
S(841) S(841) O=CC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F 260.12
842.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-355.24 98.60 51.47 64.21 75.81 80.39
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-CsH) +
group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-
CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(842) S(842) OC(C(C(=C(S(=O)(=O)O)F)F)(F)F)F 242.13
843.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-303.29 68.96 48.27 61.63 72.72 77.09
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(843) S(843) FC(=C(C(S(=O)(=O)O)(F)F)F)C(F)O 242.13
844.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-304.67 65.83 48.85 63.43 73.62 77.62
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)
S(844) S(844) OC=C(C(C(S(=O)(=O)O)(F)F)(F)F)F 242.13
845.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-348.89 71.32 51.22 65.10 74.82 78.24
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) +
group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-
CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(845) S(845) OC(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F 260.12
846.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-238.69 62.46 51.44 68.66 84.93 89.04
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) +
group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S6d)
S(846) S(846) OC(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F 281.13
847.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-348.40 119.38 61.07 80.29 95.72 98.83
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) +
group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
radical(O2sJ-S2s)
S(847) S(847) OC(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F 281.13
848.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-316.74 107.58 40.15 51.11 62.45 65.74
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(848) S(848) OC(F)C(F)(F)C(F)=C(F)F 180.05
849.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-264.26 117.41 41.86 51.68 62.41 65.15
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(849) S(849) OC(F)[C](F)C(F)(F)[C](F)F 180.05
850.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-265.59 118.41 41.66 51.28 62.17 64.82
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))
S(850) S(850) OC(F)C(F)(F)[C](F)[C](F)F 180.05
851.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-264.65 117.40 40.84 50.61 62.11 65.32
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(851) S(851) O[CH]C(F)(F)C(F)(F)[C](F)F 180.05
852.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-211.75 87.31 25.86 30.86 37.03 38.96
Thermo library: CHOF_G4
S(852) S(852) OC(F)(F)[C](F)F 117.02
853.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-270.99 108.54 41.93 52.78 63.28 65.78
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFHH) + radical(CsCCl_triplet)
S(853) S(853) OC(F)C(F)(F)C(F)(F)[C]F 180.05
854.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-278.70 110.67 38.93 48.12 58.33 60.97
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(854) S(854) O=CC(F)(F)C(F)(F)[C](F)F 179.04
855.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-232.77 103.69 36.49 47.11 57.97 61.30
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)
S(855) S(855) OC(F)[C](F)C(F)=C(F)F 161.05
856.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-230.39 103.37 37.98 48.48 57.66 60.68
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
S(856) S(856) OC=C(F)C(F)(F)[C](F)F 161.05
857.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-274.62 108.86 40.38 50.03 58.96 61.23
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))
S(857) S(857) OC(F)=C(F)C(F)(F)[C](F)F 179.04
858.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.96 117.40 43.77 55.40 67.62 70.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)
S(858) S(858) OC(F)[C](F)C(F)(F)C(F)(F)F 199.05
859.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.91 116.76 43.42 55.10 67.54 70.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F))
+ longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))
S(859) S(859) OC(F)C(F)(F)[C](F)C(F)(F)F 199.05
860.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-368.99 116.80 42.60 54.44 67.42 71.27
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(860) S(860) O[CH]C(F)(F)C(F)(F)C(F)(F)F 199.05
862.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-260.00 100.83 34.80 42.26 51.55 54.54
Thermo library: CHOF_G4
S(862) S(862) O[C](F)C(F)(F)C(F)F 149.04
864.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-323.41 106.31 41.04 52.11 62.76 66.00
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(864) S(864) OC(F)=C(F)C(F)(F)C(F)F 180.05
865.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-267.14 120.08 42.46 50.79 61.31 64.11
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(865) S(865) O[C](F)C(F)(F)[C](F)C(F)F 180.05
866.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-267.06 119.59 42.03 50.43 61.27 64.23
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) +
radical(Csj(Cs-F1sCsH)(F1s)(O2s-H))
S(866) S(866) O[C](F)[C](F)C(F)(F)C(F)F 180.05
867.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-265.15 118.02 43.13 51.24 61.41 64.20
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFHH) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-
CsF1sF1s)(F1s)(H))
S(867) S(867) O[C](F)C(F)(F)C(F)(F)[CH]F 180.05
868.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-303.65 120.06 43.76 52.51 62.96 65.95
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(868) S(868) [O][C](F)C(F)(F)C(F)(F)C(F)F 198.04
869.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-361.94 116.66 46.50 57.30 68.43 70.99
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
radical(Csj(Cs-F1sO2sCs)(F1s)(F1s))
S(869) S(869) OC(F)([C](F)F)C(F)(F)C(F)F 199.05
870.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-244.99 110.20 43.25 53.28 62.57 64.65
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CH2_triplet)
S(870) S(870) O[C]C(F)(F)C(F)(F)C(F)F 180.05
871.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-239.02 102.60 38.60 48.84 58.92 61.50
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
radical(Csj(Cs-F1sF1sH)(F1s)(Cd-F1sCd))
S(871) S(871) OC(F)=C(F)[C](F)C(F)F 161.05
872.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-225.91 106.44 37.72 46.68 56.63 59.56
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCsF1sO2s)
S(872) S(872) O[C](F)C(F)(F)C(F)=CF 161.05
873.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-270.10 110.87 40.03 48.90 58.23 60.51
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsF1sO2s)
S(873) S(873) O[C](F)C(F)(F)C(F)=C(F)F 179.04
874.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.54 119.65 44.73 55.75 67.45 70.48
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) +
group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(874) S(874) OC(F)(F)C(F)(F)[C](F)C(F)F 199.05
875.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-367.19 119.12 44.61 55.85 67.57 70.66
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)
S(875) S(875) OC(F)(F)[C](F)C(F)(F)C(F)F 199.05
876.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-359.55 117.59 45.41 56.20 67.55 70.56
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(876) S(876) OC(F)(F)C(F)(F)C(F)(F)[CH]F 199.05
877.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-289.49 94.25 30.73 38.67 47.87 50.66
Thermo library: CHOF_G4
S(877) S(877) O=C(F)C(F)(F)C(F)F 148.03
878.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-297.78 112.87 38.02 47.52 58.25 60.92
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(COCsFO) +
radical(CsCsCsF1s)
S(878) S(878) O=C(F)C(F)(F)[C](F)C(F)F 179.04
879.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-307.11 107.93 37.76 48.09 58.94 61.99
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) +
longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(COCsFO) +
radical(CsCOCsF1s)
S(879) S(879) O=C(F)[C](F)C(F)(F)C(F)F 179.04
880.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-295.15 111.34 38.82 47.86 58.22 60.82
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFHH) +
group(COCsFO) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(880) S(880) O=C(F)C(F)(F)C(F)(F)[CH]F 179.04
881.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-289.40 109.84 37.68 47.57 58.27 61.08
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) +
radical(COj(Cs-F1sF1sCs)(O2d))
S(881) S(881) O=[C]C(F)(F)C(F)(F)C(F)F 179.04
882.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-285.33 114.57 42.44 52.52 64.24 66.97
Thermo group additivity estimation: group(O2sCF) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(882) S(882) FOC(F)=C(F)C(F)(F)C(F)F 198.04
883.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-366.16 108.73 42.54 54.80 65.50 68.05
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCFO) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
S(883) S(883) FC(F)=C(F)OC(F)(F)C(F)F 198.04
884.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-260.38 99.72 32.58 42.02 52.87 56.52
Thermo group additivity estimation: group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_noncyclic(Cd(F)-CO) + group(COCFO)
S(884) S(884) O=C(F)C(F)=C(F)C(F)F 160.04
885.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-260.04 101.13 34.39 43.03 52.93 55.78
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(885) S(885) O=C(F)C(F)(F)C(F)=CF 160.04
886.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-241.48 100.78 34.58 43.66 53.19 56.11
Thermo group additivity estimation: missing(O2d-Cdd) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cd(Cdd-Od)CF) +
missing(Cdd-CdO2d)
S(886) S(886) O=C=C(F)C(F)(F)C(F)F 160.04
887.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-304.24 105.55 36.70 45.25 54.53 56.73
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
group(COCsFO) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C4F6O(887) C4F6O(887) O=C(F)C(F)(F)C(F)=C(F)F 178.03
888.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-488.02 118.22 50.54 66.62 81.63 85.50
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) +
group(CsCCFF) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-CdsCsCs) +
group(CdCsCdF) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)
C6F10(888) C6F10(888) FC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 262.05
889.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-431.96 131.78 50.91 65.18 80.49 85.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) +
radical(Tertalkyl) + radical(CsCsCsF1s) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F))
C6F10(889) C6F10(889) F[C]1C(F)(F)[C](C(F)(F)F)C(F)(F)C1(F)F 262.05
890.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-432.04 131.62 51.02 65.08 80.38 85.08
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) +
radical(Tertalkyl) + radical(CsCsCsF1s) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F10(890) C6F10(890) F[C]1[C](C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 262.05
891.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-502.57 128.19 55.56 73.62 88.74 92.19
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + ring(Cs-
Cs-Cs(F)(F)-Cs) + radical(CsCsF1sF1s) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C6F11(891) C6F11(891) F[C](F)C1(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 281.05
892.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-306.69 104.18 43.25 56.28 67.44 70.88
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cyclopentane) +
radical(CCJ2_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5F8(892) C5F8(892) FC1(F)[C]C(F)(F)C(F)(F)C1(F)F 212.04
893.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-492.29 139.48 57.19 71.78 86.26 89.28
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) +
group(CdCFF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C6F11(893) C6F11(893) F[C](F)C(F)(F)C(F)(F)C(=C(F)F)C(F)(F)F 281.05
894.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-388.75 115.97 46.84 60.35 75.25 78.79
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCCFF) +
group(CsCCFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
group(CdCsCdF) + ring(Cyclopentene) + radical(Tertalkyl) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F))
C6F9(894) C6F9(894) FC1=C(F)C(F)(F)[C](C(F)(F)F)C1(F)F 243.05
895.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-403.67 116.43 46.66 62.40 76.98 80.72
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) +
group(CsCCFH) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-CdsCsCs) +
group(CdCsCdF) + ring(Cyclopentene) + radical(CsCdCsF1s) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F))
C6F9(895) C6F9(895) F[C]1C(F)=C(C(F)(F)F)C(F)(F)C1(F)F 243.05
897.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-485.23 143.75 61.14 76.22 90.78 93.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(897) S(897) F[C](F)C(F)(F)C(C(F)(F)F)C(F)(F)[C](F)F 282.05
898.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-481.29 145.44 60.22 75.57 90.48 93.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-
CsCsH)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(898) S(898) F[C](F)C(C(F)(F)F)C(F)(F)C(F)(F)[C](F)F 282.05
899.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-477.94 148.79 59.88 74.55 90.13 93.28
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsHH) +
group(CsCsFFF) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(899) S(899) F[C](F)C(F)(F)C(F)(F)C(F)(F)[CH]C(F)(F)F 282.05
900.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-476.43 126.38 51.86 68.65 85.06 90.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(900) S(900) F[C]1C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 263.06
901.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-476.36 126.54 51.74 68.75 85.18 90.67
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(901) S(901) F[C]1C(F)(F)C(C(F)(F)F)C(F)(F)C1(F)F 263.06
902.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-470.67 124.93 53.39 70.14 85.84 90.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) +
ring(Cyclopentane) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
S(902) S(902) F[C](F)C1C(F)(F)C(F)(F)C(F)(F)C1(F)F 263.06
903.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-367.43 108.62 42.52 56.03 69.54 74.01
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cyclopentane) +
radical(Cs_S) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)
C5HF8(903) C5HF8(903) FC1(F)[CH]C(F)(F)C(F)(F)C1(F)F 213.05
904.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-433.12 113.69 47.37 63.97 79.97 84.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCsCsFF) +
group(CsCCFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)
C6HF9(904) C6HF9(904) FC1=C(F)C(F)(F)C(F)(F)C1C(F)(F)F 244.06
905.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-433.15 112.11 47.66 63.93 79.96 84.28
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCCFF) +
group(CsCCFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + ring(Cyclopentene)
C6HF9(905) C6HF9(905) FC1=C(F)C(F)(F)C(C(F)(F)F)C1(F)F 244.06
906.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-317.29 86.78 27.84 34.92 42.58 44.84
Thermo library: CHOF_G4
S(906) S(906) OC(F)(F)C(F)(F)F 136.02
907.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-264.03 98.13 34.74 42.90 52.06 54.73
Thermo library: CHOF_G4
S(907) S(907) OC(F)[C](F)C(F)(F)F 149.04
908.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-270.77 96.06 32.52 41.80 52.14 55.35
Thermo library: CHOF_G4
S(908) S(908) O[CH]C(F)(F)C(F)(F)F 149.04
909.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-217.55 69.55 16.15 21.24 26.57 28.29
Thermo library: CHOF_G4
CHF3O(909) CHF3O(909) OC(F)(F)F 86.01
911.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-232.26 86.03 29.33 38.38 47.53 49.97
Thermo library: CHOF_G4
S(911) S(911) OC=C(F)C(F)(F)F 130.04
912.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-214.83 89.37 31.48 38.64 46.67 49.39
Thermo library: CHOF_G4
S(912) S(912) OC(F)C(F)=C(F)F 130.04
913.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-274.97 91.45 32.25 40.06 48.24 50.40
Thermo library: CHOF_G4
S(913) S(913) OC(F)=C(F)C(F)(F)F 148.03
914.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.96 69.59 14.62 17.35 21.33 22.93
Thermo library: CHOF_G4
C2HFO(914) C2HFO(914) O=C[C]F 60.03
915.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-194.83 94.79 31.24 39.28 47.73 50.60
Thermo library: CHOF_G4
S(915) S(915) FOC=C(F)C(F)(F)F 148.03
917.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.19 93.03 28.68 34.96 42.46 44.81
Thermo library: CHOF_G4
S(917) S(917) O=CC(F)(F)[C](F)F 129.03
918.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.99 71.68 16.68 21.26 27.17 29.30
Thermo library: CHOF_G4
S(918) S(918) O=C[C](F)F 79.03
919.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-248.00 94.34 30.05 37.12 44.23 46.12
Thermo library: CHOF_G4
C3F5O(919) C3F5O(919) O=[C]C(F)(F)C(F)(F)F 147.02
920.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.95 81.18 22.90 29.27 37.67 40.37
Thermo library: CHOF_G4
S(920) S(920) O=CC(F)=C(F)F 110.03
921.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-252.73 91.45 30.95 40.58 51.88 55.79
Thermo library: CHOF_G4
S(921) S(921) [O]CC(F)(F)C(F)(F)F 149.04
922.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.76 77.94 20.46 26.58 33.03 34.99
Thermo library: CHOF_G4
S(922) S(922) FOC=C(F)F 98.02
923.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.01 92.06 27.23 33.98 42.38 44.70
Thermo library: CHOF_G4
S(923) S(923) F[C](F)OC=C(F)F 129.03
924.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-167.75 91.18 25.90 33.35 41.99 44.68
Thermo library: CHOF_G4
S(924) S(924) F[C]=COC(F)(F)F 129.03
925.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-213.90 95.12 28.66 36.14 43.96 46.08
Thermo library: CHOF_G4
C3F5O(925) C3F5O(925) FC(F)=[C]OC(F)(F)F 147.02
926.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-201.41 119.24 31.21 38.85 49.40 52.42
Thermo group additivity estimation: group(O2s-CsCs) + group(CsFFFO) +
group(CsCFFH) + group(CsJ2_singlet-CsH)
S(926) S(926) FC(F)[C-]=[O+]C(F)(F)F 148.03
927.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-224.80 96.66 30.19 38.74 47.84 50.40
Thermo group additivity estimation: group(O2s-CsCs) + group(CsCFHO) +
group(CsFFFO) + group(CJ2_singlet-FCs)
S(927) S(927) F[C]C(F)OC(F)(F)F 148.03
928.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.64 85.62 26.29 32.21 38.79 40.58
Thermo library: CHOF_G4
C3F4O(928) C3F4O(928) FC#COC(F)(F)F 128.02
929.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.77 80.13 20.82 25.08 31.30 33.16
Thermo group additivity estimation: group(O2s-CsCs) + group(CsFFFO) +
group(CsJ2_singlet-CsH)
S(929) S(929) [C-]=[O+]C(F)(F)F 98.02
930.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-360.58 104.81 36.77 47.49 59.56 63.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(CsCFFO) + group(CsFFFO)
S(930) S(930) OC(F)(F)COC(F)(F)F 166.05
931.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-358.34 107.82 36.41 47.29 59.35 63.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(CsCsFFH) + group(CsFFFO)
S(931) S(931) OC(OC(F)(F)F)C(F)F 166.05
932.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-265.66 99.55 32.16 40.59 51.23 54.36
Thermo library: CHOF_G4
S(932) S(932) F[C](F)COC(F)(F)F 149.04
933.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-268.79 101.62 31.45 40.16 51.26 54.49
Thermo library: CHOF_G4
S(933) S(933) FC(F)[CH]OC(F)(F)F 149.04
934.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.33 55.45 7.61 6.98 7.63 7.62
Thermo library: FFCM1(-) + radical(CdCdJ2_triplet)
CO(934) CO(934) [C]=O 28.01
935.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-306.17 96.70 35.57 45.10 56.06 59.54
Thermo library: CHOF_G4
S(935) S(935) OC(F)C(F)(F)C(F)F 150.05
936.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-361.43 100.48 37.41 47.20 57.18 60.63
Thermo library: CHOF_G4
S(936) S(936) OC(F)(F)C(F)(F)C(F)F 168.04
937.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-312.80 114.98 41.92 53.37 66.15 69.98
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)
S(937) S(937) OC(F)[C](F)C(F)(F)C(F)F 181.06
938.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-313.73 115.14 42.38 53.75 66.26 69.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) +
group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))
+ radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))
S(938) S(938) OC(F)C(F)(F)[C](F)C(F)F 181.06
939.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-313.20 114.97 40.89 52.29 65.85 70.15
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))
S(939) S(939) O[CH]C(F)(F)C(F)(F)C(F)F 181.06
940.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-311.75 113.09 43.06 54.19 66.37 69.94
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) +
group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(940) S(940) OC(F)C(F)(F)C(F)(F)[CH]F 181.06
941.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-327.25 108.24 38.99 49.81 62.07 65.81
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)
S(941) S(941) O=CC(F)(F)C(F)(F)C(F)F 180.05
942.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-274.04 104.95 37.23 47.83 60.32 64.57
Thermo group additivity estimation: group(O2s-CsH) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(942) S(942) OC(F)C(F)=C(F)C(F)F 162.06
943.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-279.19 100.82 38.64 50.53 61.49 65.41
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)
S(943) S(943) OC=C(F)C(F)(F)C(F)F 162.06
944.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-272.54 103.15 37.83 48.90 60.84 64.79
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH)
+ longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(944) S(944) OC(F)C(F)(F)C(F)=CF 162.06
945.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-354.30 110.34 41.53 54.28 65.84 68.91
Thermo group additivity estimation: group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-Cds(Cds-Cds)Cs) +
group(CdCCF) + group(CdCFF) + group(CdCFF) +
longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))
C5F8(945) C5F8(945) FC(F)=C(F)C(=C(F)F)C(F)(F)F 212.04
946.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-312.80 123.04 42.13 54.18 66.51 69.40
Thermo group additivity estimation: group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCFFH) +
group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds-
CdsCsCs) + group(CdCsCdF) + radical(Csj(Cd-CsCd)(F1s)(F1s)) +
radical(Csj(Cd-F1sCd)(F1s)(F1s))
C5F8(946) C5F8(946) F[C](F)C(F)=C([C](F)F)C(F)(F)F 212.04
947.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-296.45 122.76 43.28 54.25 65.97 68.25
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) + group(Cds-
CdsCsCs) + group(CdCFF) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) + radical(Csj(Cd-
CsCd)(F1s)(F1s))
C5F8(947) C5F8(947) F[C](F)C(=C(F)F)C(F)(F)[C](F)F 212.04
948.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-288.81 119.98 44.32 54.74 65.30 67.41
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) + group(Cds-
CdsCsCs) + group(CdCFH) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) + radical(Cdj(Cd-
CsCs)(F1s))
C5F8(948) C5F8(948) F[C]=C(C(F)(F)F)C(F)(F)[C](F)F 212.04
949.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-414.10 115.82 43.42 57.37 70.83 75.16
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(CdCsCdF) +
group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) +
radical(Allyl_T)
C5F9(949) C5F9(949) FC(F)=C(F)[C](C(F)(F)F)C(F)(F)F 231.04
950.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-305.09 113.54 42.87 54.41 65.52 67.80
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFHH) +
group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) +
group(Cds-CdsCsCs) + group(CdCFF) + radical(CsCCl_triplet)
C5F8(950) C5F8(950) F[C]C(F)(F)C(=C(F)F)C(F)(F)F 212.04
951.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-295.56 105.45 36.13 45.44 55.27 58.07
Thermo library: CHOF_G4
C4F7(951) C4F7(951) F[C](F)C(=C(F)F)C(F)(F)F 181.03
952.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-310.89 115.46 42.33 53.71 64.98 67.54
Thermo group additivity estimation: group(CsCCFF) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) +
group(CdCFF) + group(CJ2_singlet-FCs)
C5F8(952) C5F8(952) F[C]C(F)(F)C(=C(F)F)C(F)(F)F 212.04
953.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-416.13 117.62 45.18 58.55 71.03 74.16
Thermo group additivity estimation: group(CsCCFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) +
group(CdCFF) + radical(CsCdCsF1s)
C5F9(953) C5F9(953) F[C](C(=C(F)F)C(F)(F)F)C(F)(F)F 231.04
954.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-401.40 122.63 45.81 58.38 71.24 73.92
Thermo group additivity estimation: group(CsCCFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCFFH) + group(Cds-
CdsCsCs) + group(CdCFF) + radical(Csj(Cd-CsCd)(F1s)(F1s))
C5F9(954) C5F9(954) F[C](F)C(=C(F)F)C(F)(F)C(F)(F)F 231.04
955.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-393.76 119.85 46.88 58.81 70.59 73.05
Thermo group additivity estimation: group(CsCCFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCdFFF) + group(Cds-
CdsCsCs) + group(CdCFH) + radical(Cdj(Cd-CsCs)(F1s))
C5F9(955) C5F9(955) F[C]=C(C(F)(F)F)C(F)(F)C(F)(F)F 231.04
956.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-386.81 129.12 49.49 60.95 73.89 77.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
radical(Tertalkyl) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
C5HF9(956) C5HF9(956) F[C](F)C(F)(F)[C](C(F)F)C(F)(F)F 232.05
958.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-480.74 132.51 54.48 69.34 83.43 87.10
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CsCFFO) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-
CsF1sF1s)(F1s)(F1s))
S(958) S(958) OC(F)(F)C(C(F)(F)F)C(F)(F)[C](F)F 249.05
959.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-470.74 131.55 56.41 70.99 84.02 87.36
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))
S(959) S(959) OC(C(F)F)(C(F)(F)F)C(F)(F)[C](F)F 249.05
960.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-287.74 116.59 41.96 54.74 66.64 69.38
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
ring(Cs(F)(F)-Cs(C)-Cs) + radical(CsCsCsF1s) + radical(CsCsF1sF1s) +
longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F))
C5F8(960) C5F8(960) F[C](F)C1(C(F)(F)F)[C](F)C1(F)F 212.04
961.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-279.56 114.33 44.26 56.47 67.64 69.43
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFH) + group(CsCsFFH) + ring(Cs(F)(F)-Cs(C)-Cs) +
radical(CsCsF1sF1s) + radical(CsCsF1sF1s) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)
C5F8(961) C5F8(961) F[C](F)C1([C](F)F)C(F)(F)C1(F)F 212.04
962.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-385.69 119.03 45.69 57.34 70.85 74.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs) +
radical(Tertalkyl) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)
C5F9(962) C5F9(962) FC(F)(F)C(F)(F)[C]1C(F)(F)C1(F)F 231.04
963.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-288.43 106.64 42.24 55.86 67.72 70.13
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) +
ring(Cs(F)(F)-Cs(C)-Cs) + radical(CsCCl_triplet) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)
C5F8(963) C5F8(963) F[C]C1(C(F)(F)F)C(F)(F)C1(F)F 212.04
964.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-224.29 106.24 38.45 50.55 61.05 63.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCsFFH) +
group(CdCsCdF) + group(CdCsCdF) + ring(Cs-Cd(F)-Cd) + radical(CsCsF1sF1s) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F)) +
longDistanceInteraction_cyclic(Cds(F)=Cds(F))
C5F7(964) C5F7(964) F[C](F)C1(C(F)(F)F)C(F)=C1F 193.04
965.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-289.56 108.75 41.40 55.10 67.30 70.18
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CJ2_singlet-FCs) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs)
C5F8(965) C5F8(965) F[C]C1(C(F)(F)F)C(F)(F)C1(F)F 212.04
966.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-391.02 115.95 43.61 58.41 72.18 75.58
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(CsCsCsFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs) +
radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F))
C5F9(966) C5F9(966) F[C]1C(F)(F)C1(C(F)(F)F)C(F)(F)F 231.04
967.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-426.57 111.56 45.96 62.03 76.80 80.46
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) +
group(CsCsCsFF) + group(CsCsFFH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) +
longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs)
C5HF9(967) C5HF9(967) FC(F)C1(C(F)(F)F)C(F)(F)C1(F)F 232.05
968.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-339.52 101.95 35.65 45.76 58.19 61.47
Thermo library: CHOF_G4
C4HF7(968) C4HF7(968) FC(F)=C(C(F)F)C(F)(F)F 182.04
969.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-208.52 96.52 31.54 40.88 49.77 51.89
Thermo group additivity estimation: group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) +
group(CdCFF) + group(CJ2_singlet-FC)
C4F6(969) C4F6(969) F[C]C(=C(F)F)C(F)(F)F 162.03
970.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-394.08 103.75 38.14 48.90 59.66 62.80
Thermo library: CHOF_G4
C4F8(970) C4F8(970) FC(F)=C(C(F)(F)F)C(F)(F)F 200.03
971.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-359.31 115.13 43.32 56.70 69.82 73.47
Thermo group additivity estimation: group(CsCCFH) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) +
group(CdCFF) + radical(CsCdCsF1s)
C5HF8(971) C5HF8(971) F[C](C(=C(F)F)C(F)(F)F)C(F)F 213.05
972.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-345.63 119.68 43.09 55.88 68.80 72.39
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFHH) +
group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) +
group(Cds-CdsCsCs) + group(CdCFF) + radical(Csj(Cs-F1sF1sCd)(F1s)(H))
C5HF8(972) C5HF8(972) F[CH]C(F)(F)C(=C(F)F)C(F)(F)F 213.05
973.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-345.25 120.21 43.96 56.34 69.77 73.04
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) + group(Cds-
CdsCsCs) + group(CdCFF) + radical(Csj(Cd-CsCd)(F1s)(F1s))
C5HF8(973) C5HF8(973) F[C](F)C(=C(F)F)C(F)(F)C(F)F 213.05
974.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-337.61 117.43 44.98 56.80 69.10 72.16
Thermo group additivity estimation: group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) + group(Cds-
CdsCsCs) + group(CdCFH) + radical(Cdj(Cd-CsCs)(F1s))
C5HF8(974) C5HF8(974) F[C]=C(C(F)(F)F)C(F)(F)C(F)F 213.05
975.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-385.29 123.68 49.46 62.44 74.93 78.04
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)
C5HF9(975) C5HF9(975) F[C]C(F)(C(F)(F)F)C(F)(F)C(F)F 232.05
976.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-452.99 119.93 45.06 59.21 73.74 78.13
Thermo group additivity estimation: group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds-CdsCsCs) +
group(CdCsCdF)
C5HF9(976) C5HF9(976) FC(=C(C(F)(F)F)C(F)(F)F)C(F)F 232.05
977.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-310.10 105.91 39.22 52.02 64.27 67.92
Thermo group additivity estimation: group(CsCdFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-Cds(Cds-Cds)Cs) +
group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFF) +
group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
C5HF7(977) C5HF7(977) FC=C(F)C(=C(F)F)C(F)(F)F 194.05
978.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-432.27 125.58 49.43 63.83 78.29 82.54
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
radical(Csj(Cs-CsCsH)(F1s)(F1s))
S(978) S(978) F[C](F)C(C(F)(F)F)C(F)(F)C(F)F 233.05
979.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-435.36 126.69 49.55 62.63 77.63 81.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
radical(Tertalkyl)
S(979) S(979) FC(F)[C](C(F)(F)F)C(F)(F)C(F)F 233.05
980.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-529.28 130.08 54.53 71.09 87.13 91.97
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CsCFFO) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)
S(980) S(980) OC(F)(F)C(C(F)(F)F)C(F)(F)C(F)F 250.06
981.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-519.29 129.11 56.46 72.72 87.73 92.22
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) +
group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) +
group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)
S(981) S(981) OC(C(F)F)(C(F)(F)F)C(F)(F)C(F)F 250.06
982.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-557.53 133.88 58.02 74.05 89.31 93.27
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(982) S(982) OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 268.05
983.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-605.34 138.39 60.36 76.00 90.50 93.85
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(983) S(983) OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 286.04
984.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-560.95 147.04 64.67 80.39 96.12 99.65
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) +
radical(Csj(Cs-CsF1sF1s)(F1s)(H))
S(984) S(984) F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 301.05
985.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-601.16 151.82 67.08 84.56 101.32 105.33
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sj(Cs-CsF1sH))
S(985) S(985) [O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 317.05
986.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-608.51 156.25 68.92 84.51 100.28 103.73
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) +
radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))
S(986) S(986) O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 317.05
987.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-526.75 137.10 59.45 75.05 90.62 94.46
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(987) S(987) FC=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 282.05
988.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-507.77 120.96 49.51 62.53 74.58 77.60
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)
S(988) S(988) OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 236.04
989.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-578.17 144.94 62.38 78.89 95.47 99.44
Thermo group additivity estimation: group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-CO) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-OdCsH)
S(989) S(989) O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 298.05
990.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-530.84 141.49 60.01 77.07 93.84 98.18
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(990) S(990) OC(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F 280.06
991.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-531.86 141.45 59.95 76.98 93.85 98.26
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) +
group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(991) S(991) OC(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F 280.06
992.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-529.64 140.94 60.68 77.19 93.86 98.31
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCFHO) +
longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(992) S(992) OC(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F 280.06
993.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-530.11 137.52 62.04 79.64 94.86 99.08
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)
S(993) S(993) OC=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 280.06
994.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-574.34 143.01 64.43 81.18 96.17 99.61
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) +
longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) +
longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) +
longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) +
longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) +
longDistanceInteraction_noncyclic(Cds(F)=Cds(F))
S(994) S(994) OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 298.05

Reactions (1472)

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Reaction List:

IndexReactionFamily
260. F(37) + H(3) HF(38) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+4.3+3.8+3.4
log10(k(10 bar)/[mole,m,s]) +6.2+5.3+4.8+4.4
ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -136.11
S298 (cal/mol*K) = -23.82
G298 (kcal/mol) = -129.01
! Library reaction: halogens_pdep ! Flux pairs: F(37), HF(38); H(3), HF(38); F(37)+H(3)+M=HF(38)+M 1.700e+21 -2.000 0.000 CF4(44)/6.00/ CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/
261. CH3F(39) HF(38) + CH2(S)(24) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.2-4.6+1.1+3.5
log10(k(10 bar)/[mole,m,s]) -23.2-4.6+1.5+4.3
Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 93.87
S298 (cal/mol*K) = 33.54
G298 (kcal/mol) = 83.87
! Library reaction: halogens_pdep ! Flux pairs: CH3F(39), HF(38); CH3F(39), CH2(S)(24); CH3F(39)(+M)=HF(38)+CH2(S)(24)(+M) 1.000e+14 0.000 85.000 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 1.500e+16 0.000 67.499 /
262. HF(38) + CHF(40) CH2F2(41) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+4.9+4.4+4.1
log10(k(10 bar)/[mole,m,s]) +6.3+5.9+5.4+5.1
ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -78.28
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = -67.54
! Library reaction: halogens_pdep ! Flux pairs: HF(38), CH2F2(41); CHF(40), CH2F2(41); HF(38)+CHF(40)+M=CH2F2(41)+M 3.040e+26 -3.260 4.060 CF4(44)/6.00/ CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/
263. CHF3(42) HF(38) + CF2(43) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.3+0.3+4.5+6.3
log10(k(10 bar)/[mole,m,s]) -12.3+1.3+5.5+7.3
ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 55.12
S298 (cal/mol*K) = 37.00
G298 (kcal/mol) = 44.09
! Library reaction: halogens_pdep ! Flux pairs: CHF3(42), HF(38); CHF3(42), CF2(43); CHF3(42)+M=HF(38)+CF2(43)+M 2.048e+32 -4.000 69.050 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/
264. CF4(44) F(37) + CF3(45) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.6-11.5-2.8+1.0
log10(k(10 bar)/[mole,m,s]) -39.6-11.4-2.2+2.0
Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 129.23
S298 (cal/mol*K) = 38.62
G298 (kcal/mol) = 117.72
! Library reaction: halogens_pdep ! Flux pairs: CF4(44), F(37); CF4(44), CF3(45); CF4(44)(+M)=F(37)+CF3(45)(+M) 6.310e+16 0.000 128.940 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 9.000e+34 -4.640 122.400 /
265. CF3(45) F(37) + CF2(43) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.0-3.1+1.9+4.0
log10(k(10 bar)/[mole,m,s]) -21.0-3.0+2.7+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 85.41
S298 (cal/mol*K) = 32.19
G298 (kcal/mol) = 75.82
! Library reaction: halogens_pdep ! Flux pairs: CF3(45), F(37); CF3(45), CF2(43); CF3(45)(+M)=F(37)+CF2(43)(+M) 1.000e+15 0.000 82.370 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 5.000e+15 0.000 59.660 /
266. O2(4) + CH2F(46) OH(6) + CHFO(47) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+5.2+4.6+4.1
log10(k(10 bar)/[mole,m,s]) +6.3+5.9+5.5+5.1
Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})
H298 (kcal/mol) = -75.22
S298 (cal/mol*K) = -2.43
G298 (kcal/mol) = -74.49
! Library reaction: halogens_pdep ! Flux pairs: CH2F(46), CHFO(47); O2(4), OH(6); O2(4)+CH2F(46)(+M)=OH(6)+CHFO(47)(+M) 2.330e+10 0.900 0.000 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 2.100e+25 -3.000 0.000 / TROE/ 6.000e-01 1e+03 70 1.7e+03 /
267. CF3O(48) F(37) + CF2O(49) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.6+7.0+7.8+8.1
log10(k(10 bar)/[mole,m,s]) +4.6+8.0+8.8+9.1
ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 25.62
S298 (cal/mol*K) = 30.02
G298 (kcal/mol) = 16.67
! Library reaction: halogens_pdep ! Flux pairs: CF3O(48), F(37); CF3O(48), CF2O(49); CF3O(48)+M=F(37)+CF2O(49)+M 9.030e+26 -3.420 21.700
268. CF2(43) F(37) + CF(50) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.0-11.2-3.7-0.3
log10(k(10 bar)/[mole,m,s]) -37.0-11.1-2.9+0.7
Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 124.11
S298 (cal/mol*K) = 31.30
G298 (kcal/mol) = 114.78
! Library reaction: halogens_pdep ! Flux pairs: CF2(43), F(37); CF2(43), CF(50); CF2(43)(+M)=F(37)+CF(50)(+M) 5.300e+14 0.000 118.300 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 2.290e+15 0.000 95.470 /
270. F(37) + CO(12) CFO(51) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+4.5+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.3+5.5+5.0+4.7
ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 18.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -35.61
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -27.97
! Library reaction: halogens_pdep ! Flux pairs: F(37), CFO(51); CO(12), CFO(51); F(37)+CO(12)+M=CFO(51)+M 3.090e+19 -1.400 -0.487 CF4(44)/6.00/ CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/
271. C2H5F(52) HF(38) + C2H4(29) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.9+0.1+4.0+5.3
log10(k(10 bar)/[mole,m,s]) -12.9+0.1+4.3+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 12.34
S298 (cal/mol*K) = 30.68
G298 (kcal/mol) = 3.19
! Library reaction: halogens_pdep ! Flux pairs: C2H5F(52), HF(38); C2H5F(52), C2H4(29); C2H5F(52)(+M)=HF(38)+C2H4(29)(+M) 1.830e+13 0.000 59.900 LOW/ 8.700e+68 -14.940 75.710 / TROE/ 6.520e-01 10 1.5e+03 /
272. CF3(45) + CF3(45) C2F6(53) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.1+7.0+6.2+5.0
log10(k(10 bar)/[mole,m,s]) +7.1+7.1+6.6+5.7
Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -95.89
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -81.95
! Library reaction: halogens_pdep ! Flux pairs: CF3(45), C2F6(53); CF3(45), C2F6(53); CF3(45)+CF3(45)(+M)=C2F6(53)(+M) 9.690e+10 0.770 0.000 LOW/ 2.120e+60 -12.510 5.910 / TROE/ 6.900e-02 260 880 /
273. C2HF4(54) F(37) + CHFCF2(55) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.5+1.0+5.4+7.6
log10(k(10 bar)/[mole,m,s]) -12.3+1.2+5.7+7.9
Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})
H298 (kcal/mol) = 68.49
S298 (cal/mol*K) = 30.50
G298 (kcal/mol) = 59.40
! Library reaction: halogens_pdep ! Flux pairs: C2HF4(54), F(37); C2HF4(54), CHFCF2(55); C2HF4(54)(+M)=F(37)+CHFCF2(55)(+M) 6.300e+14 0.000 62.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 5.510e+19 0.000 62.000 /
274. CH2CHF(56) HF(38) + C2H2(22) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.0-3.9+1.1+3.6
log10(k(10 bar)/[mole,m,s]) -18.1-2.9+2.1+4.6
Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 23.32
S298 (cal/mol*K) = 29.27
G298 (kcal/mol) = 14.60
! Library reaction: halogens_pdep ! Flux pairs: CH2CHF(56), HF(38); CH2CHF(56), C2H2(22); CH2CHF(56)(+M)=HF(38)+C2H2(22)(+M) 6.030e+14 0.000 73.505 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 3.490e+16 0.000 70.800 /
275. CH2CF2(57) HF(38) + C2HF(58) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.7-4.9+1.3+4.5
log10(k(10 bar)/[mole,m,s]) -23.3-4.5+1.8+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 43.91
S298 (cal/mol*K) = 33.04
G298 (kcal/mol) = 34.06
! Library reaction: halogens_pdep ! Flux pairs: CH2CF2(57), HF(38); CH2CF2(57), C2HF(58); CH2CF2(57)(+M)=HF(38)+C2HF(58)(+M) 2.500e+14 0.000 86.000 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 9.000e+15 1.000 86.000 /
276. C2H2F2(59) HF(38) + C2HF(58) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.2-3.2+2.5+5.4
log10(k(10 bar)/[mole,m,s]) -19.8-2.7+2.9+5.8
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 31.40
S298 (cal/mol*K) = 32.06
G298 (kcal/mol) = 21.85
! Library reaction: halogens_pdep ! Flux pairs: C2H2F2(59), HF(38); C2H2F2(59), C2HF(58); C2H2F2(59)(+M)=HF(38)+C2HF(58)(+M) 2.500e+14 0.000 78.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 9.000e+15 1.000 78.000 /
277. CHFCF2(55) HF(38) + C2F2(60) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.8-8.0-0.7+3.0
log10(k(10 bar)/[mole,m,s]) -29.4-7.5-0.3+3.4
Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 55.36
S298 (cal/mol*K) = 31.53
G298 (kcal/mol) = 45.96
! Library reaction: halogens_pdep ! Flux pairs: CHFCF2(55), HF(38); CHFCF2(55), C2F2(60); CHFCF2(55)(+M)=HF(38)+C2F2(60)(+M) 2.500e+14 0.000 100.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 9.000e+15 1.000 100.000 /
278. CF2CF2(61) CF2(43) + CF2(43) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.8-0.5+4.2+6.1
log10(k(10 bar)/[mole,m,s]) -15.2-0.2+4.7+6.9
Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 68.20
S298 (cal/mol*K) = 43.44
G298 (kcal/mol) = 55.25
! Library reaction: halogens_pdep ! Flux pairs: CF2CF2(61), CF2(43); CF2CF2(61), CF2(43); CF2CF2(61)(+M)=CF2(43)+CF2(43)(+M) 5.010e+14 0.000 68.070 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 3.960e+50 -9.060 85.300 /
279. H(3) + CH2CHF(56) C2H4F(62) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -33.09
S298 (cal/mol*K) = -19.77
G298 (kcal/mol) = -27.20
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H4F(62); CH2CHF(56), C2H4F(62); H(3)+CH2CHF(56)(+M)=C2H4F(62)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
280. H(3) + CH2CHF(56) C2H4F(63) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -22.25
G298 (kcal/mol) = -29.87
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H4F(63); CH2CHF(56), C2H4F(63); H(3)+CH2CHF(56)(+M)=C2H4F(63)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
281. H(3) + CH2CF2(57) C2H3F2(64) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -37.08
S298 (cal/mol*K) = -21.92
G298 (kcal/mol) = -30.55
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H3F2(64); CH2CF2(57), C2H3F2(64); H(3)+CH2CF2(57)(+M)=C2H3F2(64)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
282. H(3) + CH2CF2(57) C2H3F2(65) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -40.58
S298 (cal/mol*K) = -21.25
G298 (kcal/mol) = -34.25
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H3F2(65); CH2CF2(57), C2H3F2(65); H(3)+CH2CF2(57)(+M)=C2H3F2(65)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
283. H(3) + C2H2F2(59) C2H3F2(66) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+7.2+7.4+7.2
log10(k(10 bar)/[mole,m,s]) +6.5+7.2+7.5+7.7
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -41.54
S298 (cal/mol*K) = -19.23
G298 (kcal/mol) = -35.81
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H3F2(66); C2H2F2(59), C2H3F2(66); H(3)+C2H2F2(59)(+M)=C2H3F2(66)(+M) 8.400e+08 1.500 0.990 LOW/ 6.370e+27 -2.800 -0.054 /
284. H(3) + CHFCF2(55) C2H2F3(67) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -44.46
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = -38.48
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H2F3(67); CHFCF2(55), C2H2F3(67); H(3)+CHFCF2(55)(+M)=C2H2F3(67)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
285. H(3) + CHFCF2(55) C2H2F3(68) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.9+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+7.2+7.4
Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -44.52
S298 (cal/mol*K) = -22.78
G298 (kcal/mol) = -37.73
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H2F3(68); CHFCF2(55), C2H2F3(68); H(3)+CHFCF2(55)(+M)=C2H2F3(68)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /
286. H(3) + CF2CF2(61) C2HF4(69) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+7.2+7.4+7.2
log10(k(10 bar)/[mole,m,s]) +6.5+7.2+7.5+7.7
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -51.55
S298 (cal/mol*K) = -17.91
G298 (kcal/mol) = -46.21
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2HF4(69); CF2CF2(61), C2HF4(69); H(3)+CF2CF2(61)(+M)=C2HF4(69)(+M) 8.400e+08 1.500 0.990 LOW/ 6.370e+27 -2.800 -0.054 /
287. H(3) + C2HF(58) CH2CF(70) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+5.1+4.5+4.1
log10(k(10 bar)/[mole,m,s]) +5.4+5.7+5.4+5.1
Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -51.78
S298 (cal/mol*K) = -20.99
G298 (kcal/mol) = -45.52
! Library reaction: halogens_pdep ! Flux pairs: H(3), CH2CF(70); C2HF(58), CH2CF(70); H(3)+C2HF(58)(+M)=CH2CF(70)(+M) 2.800e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ CHF3(42)/6.00/ LOW/ 1.330e+27 -3.500 2.410 /
288. H(3) + C2HF(58) C2H2F(71) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.8+4.3+3.8
log10(k(10 bar)/[mole,m,s]) +5.1+5.4+5.2+4.8
Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -49.57
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = -43.37
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H2F(71); C2HF(58), C2H2F(71); H(3)+C2HF(58)(+M)=C2H2F(71)(+M) 1.400e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 6.700e+26 -3.500 2.410 /
289. H(3) + C2F2(60) C2HF2(72) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+5.1+4.5+4.1
log10(k(10 bar)/[mole,m,s]) +5.4+5.7+5.4+5.1
Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -64.68
S298 (cal/mol*K) = -20.19
G298 (kcal/mol) = -58.67
! Library reaction: halogens_pdep ! Flux pairs: H(3), C2HF2(72); C2F2(60), C2HF2(72); H(3)+C2F2(60)(+M)=C2HF2(72)(+M) 2.800e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 1.330e+27 -3.500 2.410 /
290. F(37) + C2HF(58) CF2CH(73) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+5.6+5.0+4.6
log10(k(10 bar)/[mole,m,s]) +5.9+6.2+5.9+5.5
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -63.30
S298 (cal/mol*K) = -26.53
G298 (kcal/mol) = -55.39
! Library reaction: halogens_pdep ! Flux pairs: F(37), CF2CH(73); C2HF(58), CF2CH(73); F(37)+C2HF(58)(+M)=CF2CH(73)(+M) 8.400e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 4.000e+27 -3.500 2.410 /
291. F(37) + C2HF(58) C2HF2(72) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+5.6+5.0+4.6
log10(k(10 bar)/[mole,m,s]) +5.9+6.2+5.9+5.5
Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -55.33
S298 (cal/mol*K) = -25.61
G298 (kcal/mol) = -47.69
! Library reaction: halogens_pdep ! Flux pairs: F(37), C2HF2(72); C2HF(58), C2HF2(72); F(37)+C2HF(58)(+M)=C2HF2(72)(+M) 8.400e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 4.000e+27 -3.500 2.410 /
292. CF3CO(74) CF3(45) + CO(12) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+9.0+9.2+9.0
log10(k(10 bar)/[mole,m,s]) +8.2+9.8+9.9+9.7
Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={})
H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = 33.78
G298 (kcal/mol) = -2.64
! Library reaction: halogens_pdep ! Flux pairs: CF3CO(74), CF3(45); CF3CO(74), CO(12); CF3CO(74)(+M)=CF3(45)+CO(12)(+M) 2.650e+14 0.000 12.000 LOW/ 2.050e+16 0.000 9.200 / TROE/ 1.000e+00 100 520 /
293. CF3CHO(75) HF(38) + CF2CO(76) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.3+6.2+8.2+9.3
log10(k(10 bar)/[mole,m,s]) -0.1+6.4+8.6+9.6
Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})
H298 (kcal/mol) = 46.42
S298 (cal/mol*K) = 34.83
G298 (kcal/mol) = 36.04
! Library reaction: halogens_pdep ! Flux pairs: CF3CHO(75), HF(38); CF3CHO(75), CF2CO(76); CF3CHO(75)(+M)=HF(38)+CF2CO(76)(+M) 1.000e+13 0.000 30.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 8.750e+17 0.000 30.000 /
294. CF3CHO(75) CF3(45) + HCO(14) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.5-1.2+4.6+7.4
log10(k(10 bar)/[mole,m,s]) -18.4-0.9+4.9+7.8
Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})
H298 (kcal/mol) = 82.73
S298 (cal/mol*K) = 40.96
G298 (kcal/mol) = 70.52
! Library reaction: halogens_pdep ! Flux pairs: CF3CHO(75), CF3(45); CF3CHO(75), HCO(14); CF3CHO(75)(+M)=CF3(45)+HCO(14)(+M) 4.000e+16 0.000 80.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 3.500e+21 0.000 80.000 /
295. CF3COF(77) CF3(45) + CFO(51) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.9-3.3+3.1+6.3
log10(k(10 bar)/[mole,m,s]) -22.7-3.1+3.5+6.7
Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})
H298 (kcal/mol) = 88.69
S298 (cal/mol*K) = 42.16
G298 (kcal/mol) = 76.13
! Library reaction: halogens_pdep ! Flux pairs: CF3COF(77), CF3(45); CF3COF(77), CFO(51); CF3COF(77)(+M)=CF3(45)+CFO(51)(+M) 4.300e+16 0.000 90.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 3.760e+21 0.000 90.000 /
296. F(37) + F(37) F2(78) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.4+3.1+2.9+2.8
log10(k(10 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -37.80
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -29.64
! Library reaction: halogens_pdep ! Flux pairs: F(37), F2(78); F(37), F2(78); F(37)+F(37)+M=F2(78)+M 1.000e+14 0.000 0.000
297. CH2CFO(79) CO(12) + CH2F(46) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.6+4.3+5.9+6.4
log10(k(10 bar)/[mole,m,s]) -0.8+5.1+6.6+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={})
H298 (kcal/mol) = 25.20
S298 (cal/mol*K) = 36.17
G298 (kcal/mol) = 14.42
! Library reaction: halogens_pdep ! Flux pairs: CH2CFO(79), CO(12); CH2CFO(79), CH2F(46); CH2CFO(79)(+M)=CO(12)+CH2F(46)(+M) 2.000e+13 0.000 30.000 LOW/ 2.000e+16 0.000 30.000 / TROE/ 1.000e+00 100 520 /
298. C2H4F2(80) HF(38) + CH2CHF(56) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.7+0.3+4.9+7.2
log10(k(10 bar)/[mole,m,s]) -14.0+0.2+5.0+7.4
PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 21.09
S298 (cal/mol*K) = 34.21
G298 (kcal/mol) = 10.90
! Library reaction: halogens_pdep ! Flux pairs: C2H4F2(80), HF(38); C2H4F2(80), CH2CHF(56); C2H4F2(80)=HF(38)+CH2CHF(56) 1.000e+00 0.000 0.000 PLOG/ 1.000000 1.600e+14 0.000 63.800 / PLOG/ 2.000000 2.500e+14 0.000 64.700 / PLOG/ 3.000000 3.000e+14 0.000 65.100 /
299. C2HF5(81) CF3(45) + CHF2(82) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.1-3.9+2.8+5.5
log10(k(10 bar)/[mole,m,s]) -25.1-3.8+3.0+6.0
Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC(F)F"): 2.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 2.0, Molecule(smiles="FCC(F)(F)F"): 2.0, Molecule(smiles="FCF"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 94.60
S298 (cal/mol*K) = 44.20
G298 (kcal/mol) = 81.43
! Library reaction: halogens_pdep ! Flux pairs: C2HF5(81), CF3(45); C2HF5(81), CHF2(82); C2HF5(81)(+M)=CF3(45)+CHF2(82)(+M) 3.530e+17 0.000 97.470 C2H4F2(80)/2.00/ CHF3(42)/2.00/ CH2F2(41)/2.00/ CF2O(49)/5.00/ LOW/ 2.220e+18 0.000 53.538 / TROE/ 4.000e-02 1e-30 1e+30 /
300. CF3(45) + CH2CF(70) C3H2F4(83) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.4-38.1-40.1-41.8
log10(k(10 bar)/[mole,m,s]) -34.4-37.1-39.1-40.8
Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -105.95
S298 (cal/mol*K) = -44.04
G298 (kcal/mol) = -92.83
! Library reaction: halogens_pdep ! Flux pairs: CF3(45), C3H2F4(83); CH2CF(70), C3H2F4(83); CF3(45)+CH2CF(70)(+M)=C3H2F4(83)(+M) 6.812e+14 0.000 0.000 LOW/ 2.526e+18 -14.527 9.004 /
301. C3H2F4(83) HF(38) + CF3CCH(84) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.8-22.5-19.0-17.8
log10(k(10 bar)/[mole,m,s]) -35.8-21.5-18.0-16.8
Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 26.80
S298 (cal/mol*K) = 33.32
G298 (kcal/mol) = 16.87
! Library reaction: halogens_pdep ! Flux pairs: C3H2F4(83), HF(38); C3H2F4(83), CF3CCH(84); C3H2F4(83)(+M)=HF(38)+CF3CCH(84)(+M) 1.568e+10 1.209 79.606 LOW/ 9.663e+47 -15.430 88.107 /
302. O(5) + C3HF4(85) C3HF4O(86) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.1-32.5-35.0-36.9
log10(k(10 bar)/[mole,m,s]) -28.1-31.5-34.0-35.9
Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -127.32
S298 (cal/mol*K) = -32.07
G298 (kcal/mol) = -117.77
! Library reaction: halogens_pdep ! Flux pairs: O(5), C3HF4O(86); C3HF4(85), C3HF4O(86); O(5)+C3HF4(85)(+M)=C3HF4O(86)(+M) 2.581e+13 0.000 0.000 LOW/ 6.775e+31 -17.096 9.613 /
303. O(5) + C3H3F4(87) S(88) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.4-33.9-36.7-38.8
log10(k(10 bar)/[mole,m,s]) -29.4-32.9-35.7-37.8
Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -98.56
S298 (cal/mol*K) = -39.70
G298 (kcal/mol) = -86.73
! Library reaction: halogens_pdep ! Flux pairs: O(5), S(88); C3H3F4(87), S(88); O(5)+C3H3F4(87)(+M)=S(88)(+M) 1.704e+13 0.000 0.000 LOW/ 1.389e+39 -19.805 12.618 /
304. H(3) + C3F4O(89) C3HF4O(86) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.9-38.4-40.7-42.4
log10(k(10 bar)/[mole,m,s]) -33.9-37.4-39.7-41.4
Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = -24.61
G298 (kcal/mol) = -47.14
! Library reaction: halogens_pdep ! Flux pairs: H(3), C3HF4O(86); C3F4O(89), C3HF4O(86); H(3)+C3F4O(89)(+M)=C3HF4O(86)(+M) 8.359e+12 0.000 0.000 LOW/ 2.595e+15 -13.955 4.591 /
305. BR(90) + BR(90) BR2(91) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+3.7+3.4+3.2
log10(k(10 bar)/[mole,m,s]) +5.4+4.7+4.4+4.2
ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="BrBr"): 14.0, Molecule(smiles="C"): 1.5, Molecule(smiles="FC(F)(F)Br"): 3.0, Molecule(smiles="O"): 5.4, Molecule(smiles="O=C=O"): 2.3, Molecule(smiles="[C-]#[O+]"): 1.15, Molecule(smiles="[O][O]"): 1.15})
H298 (kcal/mol) = -46.09
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -38.64
! Library reaction: halogens_pdep ! Flux pairs: BR(90), BR2(91); BR(90), BR2(91); BR(90)+BR(90)+M=BR2(91)+M 1.920e+14 0.000 -1.700 BR2(91)/14.00/
306. BR(90) + H(3) HBR(92) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.5+4.8+4.3+3.9
log10(k(10 bar)/[mole,m,s]) +6.5+5.8+5.3+4.9
ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -80.92
! Library reaction: halogens_pdep ! Flux pairs: BR(90), HBR(92); H(3), HBR(92); BR(90)+H(3)+M=HBR(92)+M 4.780e+21 -1.963 0.511
307. BROH(93) BR(90) + OH(6) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.0+1.5+4.7+6.3
log10(k(10 bar)/[mole,m,s]) -8.0+2.5+5.7+7.3
Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 26.63
G298 (kcal/mol) = 42.37
! Library reaction: halogens_pdep ! Flux pairs: BROH(93), BR(90); BROH(93), OH(6); BROH(93)(+M)=BR(90)+OH(6)(+M) 1.000e+15 0.000 48.733 LOW/ 1.300e+22 -1.520 51.140 /
308. BR(90) + O(5) BRO(94) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.9+2.6+2.4+2.3
log10(k(10 bar)/[mole,m,s]) +3.9+3.6+3.4+3.3
ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -54.53
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = -47.13
! Library reaction: halogens_pdep ! Flux pairs: BR(90), BRO(94); O(5), BRO(94); BR(90)+O(5)+M=BRO(94)+M 3.000e+13 0.000 0.000
309. C2H3BR(95) HBR(92) + C2H2(22) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.8+0.9+5.1+7.2
log10(k(10 bar)/[mole,m,s]) -10.8+1.9+6.1+8.2
ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 28.48
S298 (cal/mol*K) = 29.73
G298 (kcal/mol) = 19.62
! Library reaction: halogens_pdep ! Flux pairs: C2H3BR(95), HBR(92); C2H3BR(95), C2H2(22); C2H3BR(95)+M=HBR(92)+C2H2(22)+M 8.200e+18 0.000 59.750
310. BR(90) + CF2BR(96) CF2BR2(97) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.2+3.9+3.7+3.6
log10(k(10 bar)/[mole,m,s]) +5.2+4.9+4.7+4.6
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -35.28
G298 (kcal/mol) = -53.87
! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR2(97); CF2BR(96), CF2BR2(97); BR(90)+CF2BR(96)+M=CF2BR2(97)+M 6.000e+14 0.000 0.000
311. CL(98) + CL(98) CL2(99) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.5+3.8+3.5+3.3
log10(k(10 bar)/[mole,m,s]) +5.5+4.8+4.5+4.3
ThirdBody(arrheniusLow=Arrhenius(A=(2e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -57.98
S298 (cal/mol*K) = -25.64
G298 (kcal/mol) = -50.34
! Library reaction: halogens_pdep ! Flux pairs: CL(98), CL2(99); CL(98), CL2(99); CL(98)+CL(98)+M=CL2(99)+M 2.000e+14 0.000 -1.790 CH3CL(121)/3.00/ S(122)/3.00/
312. H(3) + CF2CL(100) S(101) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.3+1.9+2.0+2.0
log10(k(10 bar)/[mole,m,s]) +2.3+2.9+3.0+3.0
ThirdBody(arrheniusLow=Arrhenius(A=(5.01e+13,'cm^6/(mol^2*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -100.82
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = -92.29
! Library reaction: halogens_pdep ! Flux pairs: H(3), S(101); CF2CL(100), S(101); H(3)+CF2CL(100)+M=S(101)+M 5.010e+13 0.000 3.990
313. CL(98) + H(3) HCL(102) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.6+5.2+4.6+4.1
log10(k(10 bar)/[mole,m,s]) +7.6+6.2+5.6+5.1
ThirdBody(arrheniusLow=Arrhenius(A=(5.3e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(-2000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -22.23
G298 (kcal/mol) = -96.53
! Library reaction: halogens_pdep ! Flux pairs: CL(98), HCL(102); H(3), HCL(102); CL(98)+H(3)+M=HCL(102)+M 5.300e+21 -2.000 -2.000 CH3CL(121)/3.00/ S(122)/3.00/
314. COCL2(103) CL(98) + CCLO(104) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.5-5.3-0.0+2.6
log10(k(10 bar)/[mole,m,s]) -20.5-4.3+1.0+3.6
ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=0, Ea=(75500,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 76.61
S298 (cal/mol*K) = 34.82
G298 (kcal/mol) = 66.23
! Library reaction: halogens_pdep ! Flux pairs: COCL2(103), CL(98); COCL2(103), CCLO(104); COCL2(103)+M=CL(98)+CCLO(104)+M 1.200e+16 0.000 75.500 CH3CL(121)/3.00/ S(122)/3.00/
315. S(105) H(3) + S(106) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.4+3.8+6.0+6.7
log10(k(10 bar)/[mole,m,s]) -4.4+4.2+6.6+7.4
Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 39.07
S298 (cal/mol*K) = 21.89
G298 (kcal/mol) = 32.55
! Library reaction: halogens_pdep ! Flux pairs: S(105), H(3); S(105), S(106); S(105)(+M)=H(3)+S(106)(+M) 1.940e+09 1.220 38.800 CH3CL(121)/3.00/ S(122)/3.00/ LOW/ 1.580e+40 -6.820 43.700 / TROE/ 6.702e-01 1.22e+03 299 /
316. S(107) H(3) + S(108) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.4+3.8+6.0+6.7
log10(k(10 bar)/[mole,m,s]) -4.4+4.2+6.6+7.4
Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 38.92
S298 (cal/mol*K) = 19.82
G298 (kcal/mol) = 33.01
! Library reaction: halogens_pdep ! Flux pairs: S(107), H(3); S(107), S(108); S(107)(+M)=H(3)+S(108)(+M) 1.940e+09 1.220 38.800 CH3CL(121)/3.00/ S(122)/3.00/ LOW/ 1.580e+40 -6.820 43.700 / TROE/ 6.702e-01 1.22e+03 299 /
317. S(109) H(3) + S(110) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.4+3.8+6.0+6.7
log10(k(10 bar)/[mole,m,s]) -4.4+4.2+6.6+7.4
Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 42.43
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = 36.98
! Library reaction: halogens_pdep ! Flux pairs: S(109), H(3); S(109), S(110); S(109)(+M)=H(3)+S(110)(+M) 1.940e+09 1.220 38.800 CH3CL(121)/3.00/ S(122)/3.00/ LOW/ 1.580e+40 -6.820 43.700 / TROE/ 6.702e-01 1.22e+03 299 /
318. C2CL3(111) CL(98) + C2CL2(112) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.0+3.9+5.7+6.6
log10(k(10 bar)/[mole,m,s]) -1.0+4.9+6.7+7.6
ThirdBody(arrheniusLow=Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 29.19
S298 (cal/mol*K) = 20.25
G298 (kcal/mol) = 23.16
! Library reaction: halogens_pdep ! Flux pairs: C2CL3(111), CL(98); C2CL3(111), C2CL2(112); C2CL3(111)+M=CL(98)+C2CL2(112)+M 8.000e+14 0.000 28.000 CH3CL(121)/3.00/ S(122)/3.00/
319. CF3CL(113) CL(98) + CF3(45) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -53.1-34.6-29.3-27.1
log10(k(10 bar)/[mole,m,s]) -52.1-33.6-28.3-26.1
Lindemann(arrheniusHigh=Arrhenius(A=(7.24e+19,'s^-1'), n=-1.1, Ea=(92090,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.81e+24,'cm^3/(mol*s)'), n=-10.83, Ea=(101000,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 85.71
S298 (cal/mol*K) = 34.41
G298 (kcal/mol) = 75.45
! Library reaction: halogens_pdep ! Flux pairs: CF3CL(113), CL(98); CF3CL(113), CF3(45); CF3CL(113)(+M)=CL(98)+CF3(45)(+M) 7.240e+19 -1.100 92.090 LOW/ 7.810e+24 -10.830 101.000 /
320. S(114) CL(98) + CF2CL(100) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.2-1.8+2.6+4.8
log10(k(10 bar)/[mole,m,s]) -14.2-0.8+3.6+5.8
ThirdBody(arrheniusLow=Arrhenius(A=(8.07e+16,'cm^3/(mol*s)'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 80.56
S298 (cal/mol*K) = 35.82
G298 (kcal/mol) = 69.88
! Library reaction: halogens_pdep ! Flux pairs: S(114), CL(98); S(114), CF2CL(100); S(114)+M=CL(98)+CF2CL(100)+M 8.070e+16 0.000 63.000
321. CL(98) + CF2(43) CF2CL(100) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.9+6.6+6.5+6.3
log10(k(10 bar)/[mole,m,s]) +7.9+7.6+7.5+7.3
ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -49.13
S298 (cal/mol*K) = -28.55
G298 (kcal/mol) = -40.63
! Library reaction: halogens_pdep ! Flux pairs: CL(98), CF2CL(100); CF2(43), CF2CL(100); CL(98)+CF2(43)+M=CF2CL(100)+M 3.600e+17 0.000 0.000
322. F(37) + CCL2(115) CFCL2(116) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.6+6.3+6.1+6.0
log10(k(10 bar)/[mole,m,s]) +7.6+7.3+7.1+7.0
ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -96.41
S298 (cal/mol*K) = -29.97
G298 (kcal/mol) = -87.48
! Library reaction: halogens_pdep ! Flux pairs: F(37), CFCL2(116); CCL2(115), CFCL2(116); F(37)+CCL2(115)+M=CFCL2(116)+M 1.500e+17 0.000 0.000
323. FCL(117) CL(98) + F(37) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.3-3.0+1.0+3.0
log10(k(10 bar)/[mole,m,s]) -14.3-2.0+2.0+4.0
ThirdBody(arrheniusLow=Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(57500,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 61.32
S298 (cal/mol*K) = 25.36
G298 (kcal/mol) = 53.76
! Library reaction: halogens_pdep ! Flux pairs: FCL(117), CL(98); FCL(117), F(37); FCL(117)+M=CL(98)+F(37)+M 3.000e+14 0.000 57.500
324. CL(98) + CFO(51) CFCLO(118) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
log10(k(10 bar)/[mole,m,s]) +6.4+6.1+5.9+5.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -84.50
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = -74.74
! Library reaction: halogens_pdep ! Flux pairs: CL(98), CFCLO(118); CFO(51), CFCLO(118); CL(98)+CFO(51)+M=CFCLO(118)+M 1.000e+16 0.000 0.000
325. F(37) + CCLO(104) CFCLO(118) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
log10(k(10 bar)/[mole,m,s]) +6.4+6.1+5.9+5.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -112.02
S298 (cal/mol*K) = -34.84
G298 (kcal/mol) = -101.64
! Library reaction: halogens_pdep ! Flux pairs: F(37), CFCLO(118); CCLO(104), CFCLO(118); F(37)+CCLO(104)+M=CFCLO(118)+M 1.000e+16 0.000 0.000
326. BR(90) + CF2(43) CF2BR(96) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.9+6.6+6.5+6.3
log10(k(10 bar)/[mole,m,s]) +7.9+7.6+7.5+7.3
ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -33.84
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -25.51
! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR(96); CF2(43), CF2BR(96); BR(90)+CF2(43)+M=CF2BR(96)+M 3.600e+17 0.000 0.000
327. CL(98) + OH(6) HOCL(119) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.6+3.9+3.4+3.1
log10(k(10 bar)/[mole,m,s]) +5.6+4.9+4.4+4.1
ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+19,'cm^6/(mol^2*s)'), n=-1.43, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -55.61
S298 (cal/mol*K) = -26.94
G298 (kcal/mol) = -47.58
! Library reaction: halogens_pdep ! Flux pairs: CL(98), HOCL(119); OH(6), HOCL(119); CL(98)+OH(6)+M=HOCL(119)+M 1.200e+19 -1.430 0.000
328. CL(98) + O2(4) CLOO(120) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.2+1.5+0.5-0.2
log10(k(10 bar)/[mole,m,s]) +4.2+2.5+1.5+0.8
Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+28,'cm^6/(mol^2*s)'), n=-5.34, Ea=(1341,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -4.42
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 2.91
! Library reaction: halogens_pdep ! Flux pairs: CL(98), CLOO(120); O2(4), CLOO(120); CL(98)+O2(4)(+M)=CLOO(120)(+M) 1.000e+14 0.000 0.000 LOW/ 6.000e+28 -5.340 1.341 /
329. CL(98) + CO(12) CCLO(104) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.2+1.8+0.9+0.3
log10(k(10 bar)/[mole,m,s]) +4.2+2.8+1.9+1.3
ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+24,'cm^6/(mol^2*s)'), n=-3.8, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -8.09
S298 (cal/mol*K) = -23.58
G298 (kcal/mol) = -1.07
! Library reaction: halogens_pdep ! Flux pairs: CL(98), CCLO(104); CO(12), CCLO(104); CL(98)+CO(12)+M=CCLO(104)+M 1.200e+24 -3.800 0.000
330. CH3CL(121) CL(98) + CH3(18) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.5-3.4+2.0+4.3
log10(k(10 bar)/[mole,m,s]) -21.5-2.9+2.6+5.1
PDepArrhenius(pressures=([0.1,1,2,5,10,20,50],'atm'), arrhenius=[Arrhenius(A=(1.218e+44,'s^-1'), n=-9.175, Ea=(94303.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.283e+44,'s^-1'), n=-9.011, Ea=(95477.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.534e+44,'s^-1'), n=-8.887, Ea=(95909.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.219e+44,'s^-1'), n=-8.837, Ea=(96706.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.018e+44,'s^-1'), n=-8.58, Ea=(96837,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.327e+43,'s^-1'), n=-8.246, Ea=(96882.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.272e+42,'s^-1'), n=-7.857, Ea=(97025.6,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 83.55
S298 (cal/mol*K) = 29.86
G298 (kcal/mol) = 74.66
! Library reaction: halogens_pdep ! Flux pairs: CH3CL(121), CL(98); CH3CL(121), CH3(18); CH3CL(121)=CL(98)+CH3(18) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.218e+44 -9.175 94.304 / PLOG/ 1.000000 3.283e+44 -9.011 95.478 / PLOG/ 2.000000 2.534e+44 -8.887 95.910 / PLOG/ 5.000000 4.219e+44 -8.837 96.707 / PLOG/ 10.000000 1.018e+44 -8.580 96.837 / PLOG/ 20.000000 1.327e+43 -8.246 96.883 / PLOG/ 50.000000 1.272e+42 -7.857 97.026 /
331. S(122) CL(98) + CH2CL(123) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.8-1.7+2.3+4.2
log10(k(10 bar)/[mole,m,s]) -17.8-1.0+3.3+5.2
Lindemann(arrheniusHigh=Arrhenius(A=(1.3e+16,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=0, Ea=(56400,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 78.52
S298 (cal/mol*K) = 37.38
G298 (kcal/mol) = 67.37
! Library reaction: halogens_pdep ! Flux pairs: S(122), CL(98); S(122), CH2CL(123); S(122)(+M)=CL(98)+CH2CL(123)(+M) 1.300e+16 0.000 77.500 LOW/ 4.000e+15 0.000 56.400 /
332. S(106) HCL(102) + C2H2(22) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.3-1.2+3.8+6.0
log10(k(10 bar)/[mole,m,s]) -16.3-1.2+3.9+6.3
Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.3e+16,'cm^3/(mol*s)'), n=0, Ea=(48700,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 27.23
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 18.38
! Library reaction: halogens_pdep ! Flux pairs: S(106), HCL(102); S(106), C2H2(22); S(106)(+M)=HCL(102)+C2H2(22)(+M) 1.000e+14 0.000 69.400 LOW/ 5.300e+16 0.000 48.700 /
333. CL(98) + C2H2(22) S(124) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.1+6.3+5.7+5.3
log10(k(10 bar)/[mole,m,s]) +7.7+7.1+6.6+6.3
Lindemann(arrheniusHigh=Arrhenius(A=(4.8e+16,'cm^3/(mol*s)'), n=-1.04, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+23,'cm^6/(mol^2*s)'), n=-2.09, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -18.57
S298 (cal/mol*K) = -22.95
G298 (kcal/mol) = -11.73
! Library reaction: halogens_pdep ! Flux pairs: CL(98), S(124); C2H2(22), S(124); CL(98)+C2H2(22)(+M)=S(124)(+M) 4.800e+16 -1.040 0.000 LOW/ 2.900e+23 -2.090 0.000 /
335. C4F8(127) + S(128) PFOS(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -40.10
G298 (kcal/mol) = -51.54
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), PFOS(1); S(128), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C4F8(127)+S(128)=PFOS(1) 1.051407e+60 -13.541 51.934
336. S(130) + C5F10(129) PFOS(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -40.10
G298 (kcal/mol) = -51.54
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), PFOS(1); S(130), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(130)+C5F10(129)=PFOS(1) 1.051407e+60 -13.541 51.934
339. S(135) + C5F12(136) PFOS(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+2.3+3.7+3.9
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -51.95
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), PFOS(1); C5F12(136), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(135)+C5F12(136)=PFOS(1) 2.102814e+60 -13.541 51.934
340. S(137) + C6F14(138) PFOS(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+2.4+3.8+4.0
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(215.795,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -38.45
G298 (kcal/mol) = -52.93
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), PFOS(1); C6F14(138), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(137)+C6F14(138)=PFOS(1) 2.102814e+60 -13.541 51.576
343. C2F4(142) + S(143) PFOS(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), PFOS(1); S(143), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(143)=PFOS(1) 1.051407e+60 -13.541 48.658
346. S(148) + C5F11(149) PFOS(1) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -2.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.90
S298 (cal/mol*K) = -47.01
G298 (kcal/mol) = -70.89
! Template reaction: R_Recombination ! Flux pairs: S(148), PFOS(1); C5F11(149), PFOS(1); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.8 to 0.0 kJ/mol. S(148)+C5F11(149)=PFOS(1) 2.631310e-05 4.712 0.000
347. S(150) + C6F13(151) PFOS(1) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -2.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.76
S298 (cal/mol*K) = -47.23
G298 (kcal/mol) = -70.69
! Template reaction: R_Recombination ! Flux pairs: S(150), PFOS(1); C6F13(151), PFOS(1); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.6 to 0.0 kJ/mol. S(150)+C6F13(151)=PFOS(1) 2.631310e-05 4.712 0.000
348. C2F5(153) + S(152) PFOS(1) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -0.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.10
S298 (cal/mol*K) = -47.94
G298 (kcal/mol) = -68.82
! Template reaction: R_Recombination ! Flux pairs: S(152), PFOS(1); C2F5(153), PFOS(1); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.5 to 0.0 kJ/mol. C2F5(153)+S(152)=PFOS(1) 2.631310e-05 4.712 0.000
350. CF2(43) + S(148) S(144) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-14.1-7.4-3.9
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(144); S(148), S(144); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(148)=S(144) 2.227910e-01 3.599 83.460 DUPLICATE
351. C2F5(153) + S(137) S(144) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.59
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -50.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(144); C2F5(153), S(144); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(137)=S(144) 1.051407e+60 -13.541 52.291
352. CF2(43) + S(148) S(144) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(144); S(148), S(144); ! Estimated from node Root CF2(43)+S(148)=S(144) 3.504690e+59 -13.541 56.880 DUPLICATE
353. F(37) + S(154) S(144) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(154), S(144); F(37), S(144); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(154)=S(144) 1.575000e+13 0.000 12.911
354. CF2CF2(61) + S(150) S(144) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+5.0+5.4
Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(10.1353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -34.33
S298 (cal/mol*K) = -36.93
G298 (kcal/mol) = -23.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(144); S(150), S(144); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(150)=S(144) 5.040000e+03 2.410 2.422
355. OH(6) + S(155) S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0.751903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(144); S(155), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(155)=S(144) 7.700000e+13 0.000 0.180
357. F(37) + S(158) S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+1.9+3.3+4.2
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(31.4145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(158), S(144); F(37), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R F(37)+S(158)=S(144) 2.631310e-05 4.712 7.508
358. F(37) + S(159) S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -24.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(159), S(144); F(37), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(159)=S(144) 2.631310e-05 4.712 0.000
359. F(37) + S(160) S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24
! Template reaction: R_Recombination ! Flux pairs: S(160), S(144); F(37), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(160)=S(144) 2.631310e-05 4.712 0.000
360. H(3) + S(161) S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(144); S(161), S(144); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(161)=S(144) 6.217290e+12 0.360 0.000
361. S(162) + C3F6(163) S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.8+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.622578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -82.21
S298 (cal/mol*K) = -26.95
G298 (kcal/mol) = -74.18
! Template reaction: R_Recombination ! Flux pairs: S(162), S(144); C3F6(163), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 S(162)+C3F6(163)=S(144) 5.262620e-05 4.712 0.149
362. C2F4(164) + S(150) S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.8+4.6+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(1.59135,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -81.46
S298 (cal/mol*K) = -47.39
G298 (kcal/mol) = -67.34
! Template reaction: R_Recombination ! Flux pairs: S(150), S(144); C2F4(164), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(150)=S(144) 5.262620e-05 4.712 0.380
363. S(165) S(144) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(165), S(144); ! Estimated from node F S(165)=S(144) 8.889520e+10 0.725 49.724
364. S(166) S(144) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(166), S(144); ! Estimated from node Root S(166)=S(144) 4.627090e+20 -1.976 37.958
365. F(37) + S(167) S(144) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(144); S(167), S(144); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(167)=S(144) 1.000000e+13 0.000 0.000
366. CF2(168) + S(148) S(144) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14
! Template reaction: Birad_R_Recombination ! Flux pairs: S(148), S(144); CF2(168), S(144); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(148)=S(144) 2.044948e+12 0.382 -0.415
367. S(144) OH(6) + S(169) Cyclic_Thioether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.7-12.4-4.6-0.7
Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(447.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R4SS_SSS;C_ter_rad_intra;SOH] Euclidian distance = 3.4641016151377544 family: Cyclic_Thioether_Formation Ea raised from 444.6 to 447.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.25
S298 (cal/mol*K) = -51.08
G298 (kcal/mol) = 121.48
! Template reaction: Cyclic_Thioether_Formation ! Flux pairs: S(144), S(169); S(144), OH(6); ! Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R4SS_SSS;C_ter_rad_intra;SOH] ! Euclidian distance = 3.4641016151377544 ! family: Cyclic_Thioether_Formation ! Ea raised from 444.6 to 447.2 kJ/mol to match endothermicity of reaction. S(144)=OH(6)+S(169) 1.000000e+11 0.000 106.894
368. S(144) S(170) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+4.0+6.4+7.5
Arrhenius(A=(3.65428e+08,'s^-1'), n=0.694501, Ea=(126.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6;multiplebond_intra;radadd_intra_cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic Ea raised from 123.6 to 126.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.53
S298 (cal/mol*K) = 14.10
G298 (kcal/mol) = 25.33
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(144), S(170); ! Estimated using an average for rate rule [R6;multiplebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 123.6 to 126.8 kJ/mol to match endothermicity of reaction. S(144)=S(170) 3.654278e+08 0.695 30.295
369. F2(78) + S(171) S(144) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(39.824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.66
S298 (cal/mol*K) = -67.50
G298 (kcal/mol) = -49.55
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(171), S(144); F2(78), S(144); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(171)=S(144) 1.186544e+02 2.636 9.518
370. F2(78) + S(172) S(144) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(10.0765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -116.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -105.95
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(172), S(144); F2(78), S(144); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(172)=S(144) 1.186544e+02 2.636 2.408
371. F(37) + S(131) S(144) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(144); S(131), S(144); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(131)=S(144) 5.185060e+11 0.472 0.000
372. CF2(43) + S(148) S(144) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: halocarbene_recombination ! Flux pairs: S(148), S(144); CF2(43), S(144); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(148)=S(144) 7.867230e+08 1.250 0.000 DUPLICATE
373. S(144) S(173) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+6.5+7.9+8.8
Arrhenius(A=(85.2996,'s^-1'), n=2.53443, Ea=(58.4462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_single;XH_out] for rate rule [R6H_SSSSS;C_rad_out_noH;O_H_out] Euclidian distance = 1.4142135623730951 family: intra_H_migration""")
H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -20.94
! Template reaction: intra_H_migration ! Flux pairs: S(144), S(173); ! Estimated using template [R6H_SSSSS;C_rad_out_single;XH_out] for rate rule [R6H_SSSSS;C_rad_out_noH;O_H_out] ! Euclidian distance = 1.4142135623730951 ! family: intra_H_migration S(144)=S(173) 8.529959e+01 2.534 13.969
374. S(144) S(174) intra_OH_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+6.7+7.8+8.3
Arrhenius(A=(8.71e+09,'s^-1'), n=0, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R4OOH_SSS;C_rad_out_noH] Euclidian distance = 0 family: intra_OH_migration""")
H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = 7.63
G298 (kcal/mol) = -25.61
! Template reaction: intra_OH_migration ! Flux pairs: S(144), S(174); ! Estimated using an average for rate rule [R4OOH_SSS;C_rad_out_noH] ! Euclidian distance = 0 ! family: intra_OH_migration S(144)=S(174) 8.710000e+09 0.000 14.900
375. S(144) S(175) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+0.9+5.0+7.1
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(188.167,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -19.90
! Template reaction: intra_halogen_migration ! Flux pairs: S(144), S(175); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(144)=S(175) 1.861606e-02 4.168 44.973
376. S(144) S(176) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+4.3+7.4+9.1
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(130.297,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -63.16
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = -64.00
! Template reaction: intra_halogen_migration ! Flux pairs: S(144), S(176); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(144)=S(176) 7.266320e-03 4.430 31.142
377. S(144) S(177) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: S(144), S(177); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(144)=S(177) 2.015260e+12 0.188 35.865
378. CF2(43) + C3F7(147) C4F9(145) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.9-7.3-3.8
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(345.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -53.09
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -40.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F9(145); C3F7(147), C4F9(145); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C3F7(147)=C4F9(145) 2.227910e-01 3.599 82.627 DUPLICATE
379. C2F4(142) + C2F5(153) C4F9(145) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+3.2+4.2+4.2
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(195.945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -76.68
S298 (cal/mol*K) = -42.14
G298 (kcal/mol) = -64.12
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C4F9(145); C2F5(153), C4F9(145); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C2F5(153)=C4F9(145) 1.051407e+60 -13.541 46.832
380. CF2(43) + C3F7(147) C4F9(145) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.6-9.5-4.2-1.4
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(270.387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -53.09
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -40.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F9(145); C3F7(147), C4F9(145); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C3F7(147)=C4F9(145) 4.007460e+00 3.355 64.624 DUPLICATE
381. F(37) + C4F8(178) C4F9(145) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.8+5.6+6.0
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(45.7821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -60.32
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -51.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F8(178), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4F8(178)=C4F9(145) 1.575000e+13 0.000 10.942
383. F(37) + C4F8(179) C4F9(145) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -36.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -115.17
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -103.64
! Template reaction: R_Recombination ! Flux pairs: C4F8(179), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -36.8 to 0.0 kJ/mol. F(37)+C4F8(179)=C4F9(145) 2.631310e-05 4.712 0.000
384. F(37) + C4F8(180) C4F9(145) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -114.72
S298 (cal/mol*K) = -42.80
G298 (kcal/mol) = -101.97
! Template reaction: R_Recombination ! Flux pairs: C4F8(180), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -36.4 to 0.0 kJ/mol. F(37)+C4F8(180)=C4F9(145) 2.631310e-05 4.712 0.000
385. F(37) + C4F8(157) C4F9(145) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -44.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.76
G298 (kcal/mol) = -111.69
! Template reaction: R_Recombination ! Flux pairs: C4F8(157), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -44.5 to 0.0 kJ/mol. F(37)+C4F8(157)=C4F9(145) 5.262620e-05 4.712 0.000
386. C2F4(164) + C2F5(153) C4F9(145) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -4.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -86.40
S298 (cal/mol*K) = -49.52
G298 (kcal/mol) = -71.65
! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C4F9(145); C2F5(153), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.7 to 0.0 kJ/mol. C2F4(164)+C2F5(153)=C4F9(145) 5.262620e-05 4.712 0.000
387. CF3(45) + C3F6(163) C4F9(145) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -9.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -90.28
S298 (cal/mol*K) = -47.65
G298 (kcal/mol) = -76.08
! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C4F9(145); CF3(45), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -9.5 to 0.0 kJ/mol. CF3(45)+C3F6(163)=C4F9(145) 5.262620e-05 4.712 0.000
388. F(37) + C4F8(181) C4F9(145) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.52
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -99.00
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4F9(145); C4F8(181), C4F9(145); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4F8(181)=C4F9(145) 1.000000e+13 0.000 0.000
389. CF2(168) + C3F7(147) C4F9(145) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.84
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -97.20
! Template reaction: Birad_R_Recombination ! Flux pairs: C3F7(147), C4F9(145); CF2(168), C4F9(145); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C3F7(147)=C4F9(145) 2.044948e+12 0.382 -0.415
390. F2(78) + C4F7(182) C4F9(145) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.46768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -127.17
S298 (cal/mol*K) = -38.47
G298 (kcal/mol) = -115.71
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F7(182), C4F9(145); F2(78), C4F9(145); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F7(182)=C4F9(145) 1.186544e+02 2.636 1.546
391. F2(78) + C4F7(183) C4F9(145) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.17
S298 (cal/mol*K) = -41.87
G298 (kcal/mol) = -132.69
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F7(183), C4F9(145); F2(78), C4F9(145); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F7(183)=C4F9(145) 1.186544e+02 2.636 0.000
392. F(37) + C4F8(127) C4F9(145) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -108.43
S298 (cal/mol*K) = -33.02
G298 (kcal/mol) = -98.59
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4F9(145); C4F8(127), C4F9(145); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4F8(127)=C4F9(145) 5.185060e+11 0.472 0.000
393. CF2(43) + C3F7(147) C4F9(145) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -53.09
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -40.45
! Template reaction: halocarbene_recombination ! Flux pairs: C3F7(147), C4F9(145); CF2(43), C4F9(145); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C3F7(147)=C4F9(145) 7.867230e+08 1.250 0.000 DUPLICATE
394. C4F9(145) C4F9(184) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3-0.2+4.2+6.6
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(209.193,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -9.20
! Template reaction: intra_halogen_migration ! Flux pairs: C4F9(145), C4F9(184); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C4F9(145)=C4F9(184) 1.861606e-02 4.168 49.998 DUPLICATE
395. C4F9(145) C4F9(184) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.3+7.2+8.6
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(163.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -9.20
! Template reaction: intra_halogen_migration ! Flux pairs: C4F9(145), C4F9(184); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C4F9(145)=C4F9(184) 2.015260e+12 0.188 39.179 DUPLICATE
396. OH(6) + S(185) H2O(2) + S(144) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(185), S(144); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(185)=H2O(2)+S(144) 1.088930e+09 1.298 0.000
397. OH(6) + S(186) H2O(2) + S(144) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(186), S(144); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(186)=H2O(2)+S(144) 7.349640e+08 1.465 0.000
398. OH(6) + S(187) H2O(2) + S(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.9+7.3
Arrhenius(A=(0.000108079,'m^3/(mol*s)'), n=3.43515, Ea=(1.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br""")
H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(187), S(144); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(187)=H2O(2)+S(144) 1.080790e+02 3.435 0.242
400. CF2(43) + C2F6(53) C3F8(126) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.2-14.0-7.3-3.8
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -40.66
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F8(126); C2F6(53), C3F8(126); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C2F6(53)=C3F8(126) 2.227910e-01 3.599 82.924 DUPLICATE
401. CF4(44) + C2F4(142) C3F8(126) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+3.0+4.2+4.2
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(200.601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -73.74
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -61.94
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C3F8(126); CF4(44), C3F8(126); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C2F4(142)=C3F8(126) 1.401876e+60 -13.541 47.945
402. CF2(43) + C2F6(53) C3F8(126) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-9.2-3.9-1.1
Arrhenius(A=(8.01492e-06,'m^3/(mol*s)'), n=3.3552, Ea=(271.493,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -40.66
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F8(126); C2F6(53), C3F8(126); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 6.0 CF2(43)+C2F6(53)=C3F8(126) 8.014920e+00 3.355 64.888 DUPLICATE
403. F(37) + C3F7(189) C3F8(126) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.391126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -114.60
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -103.09
! Template reaction: R_Recombination ! Flux pairs: C3F7(189), C3F8(126); F(37), C3F8(126); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3F7(189)=C3F8(126) 1.000000e+12 0.000 0.093
404. F(37) + C3F7(147) C3F8(126) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -121.99
S298 (cal/mol*K) = -39.99
G298 (kcal/mol) = -110.07
! Template reaction: R_Recombination ! Flux pairs: C3F7(147), C3F8(126); F(37), C3F8(126); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3F7(147)=C3F8(126) 1.000000e+12 0.000 0.000
405. CF3(45) + C2F5(153) C3F8(126) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -10.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -90.96
S298 (cal/mol*K) = -47.86
G298 (kcal/mol) = -76.70
! Template reaction: R_Recombination ! Flux pairs: C2F5(153), C3F8(126); CF3(45), C3F8(126); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -10.3 to 0.0 kJ/mol. CF3(45)+C2F5(153)=C3F8(126) 2.631310e-05 4.712 0.000
406. F2(78) + C3F6(190) C3F8(126) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.60
S298 (cal/mol*K) = -41.18
G298 (kcal/mol) = -133.33
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F6(190), C3F8(126); F2(78), C3F8(126); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3F6(190)=C3F8(126) 1.186544e+02 2.636 0.000
407. CF2(43) + S(131) S(125) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.8-7.1-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(125); S(131), S(125); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(131)=S(125) 4.455820e-01 3.599 83.460 DUPLICATE
408. S(137) + C3F6(140) S(125) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+2.1+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(216.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.02
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -51.98
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(125); C3F6(140), S(125); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C3F6(140)=S(125) 1.051407e+60 -13.541 51.722
409. CF2(43) + S(131) S(125) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(125); S(131), S(125); ! Estimated from node Root CF2(43)+S(131)=S(125) 3.504690e+59 -13.541 56.880 DUPLICATE
410. C2F4(142) + S(135) S(125) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(125); C2F4(142), S(125); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(135)=S(125) 1.051407e+60 -13.541 48.658
411. CF(50) + S(144) S(125) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+4.0+4.7
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(12.0261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76
! Template reaction: R_Recombination ! Flux pairs: S(144), S(125); CF(50), S(125); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+S(144)=S(125) 2.631310e-05 4.712 2.874
413. S(192) S(125) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(192), S(125); ! Estimated from node F S(192)=S(125) 8.889520e+10 0.725 49.724
414. S(193) S(125) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(193), S(125); ! Estimated from node Root S(193)=S(125) 4.627090e+20 -1.976 37.958
415. F2(78) + S(194) S(125) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(194), S(125); F2(78), S(125); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(194)=S(125) 1.186544e+02 2.636 9.573
416. F2(78) + S(195) S(125) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.5+4.1+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.6951,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -120.10
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -109.09
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(195), S(125); F2(78), S(125); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(195)=S(125) 1.186544e+02 2.636 2.078
417. F2(78) + S(196) S(125) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.26633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -121.36
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = -111.02
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(196), S(125); F2(78), S(125); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(196)=S(125) 1.186544e+02 2.636 1.976
419. CF2(43) + S(125) S(139) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(139); S(125), S(139); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(125)=S(139) 6.683730e-01 3.599 83.460 DUPLICATE
420. S(137) + C4F8(127) S(139) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+2.1+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(215.795,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -39.83
G298 (kcal/mol) = -52.52
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(139); C4F8(127), S(139); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C4F8(127)=S(139) 1.051407e+60 -13.541 51.576
421. C3F6(140) + S(135) S(139) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.12
S298 (cal/mol*K) = -40.68
G298 (kcal/mol) = -51.00
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(139); C3F6(140), S(139); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F6(140)+S(135)=S(139) 1.051407e+60 -13.541 52.080
422. CF2(43) + S(125) S(139) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(139); S(125), S(139); ! Estimated from node Root CF2(43)+S(125)=S(139) 3.504690e+59 -13.541 56.880 DUPLICATE
423. C2F4(142) + S(131) S(139) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(139); C2F4(142), S(139); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(131)=S(139) 1.051407e+60 -13.541 48.658
424. CF(50) + S(146) S(139) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+4.0+4.7
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(12.0261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76
! Template reaction: R_Recombination ! Flux pairs: S(146), S(139); CF(50), S(139); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+S(146)=S(139) 2.631310e-05 4.712 2.874
426. S(199) S(139) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(199), S(139); ! Estimated from node F S(199)=S(139) 8.889520e+10 0.725 49.724
427. S(200) S(139) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(200), S(139); ! Estimated from node Root S(200)=S(139) 4.627090e+20 -1.976 37.958
428. F2(78) + S(201) S(139) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.01056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(201), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(201)=S(139) 1.186544e+02 2.636 2.154
429. F2(78) + S(202) S(139) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(202), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(202)=S(139) 1.186544e+02 2.636 9.573
430. F2(78) + S(203) S(139) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.01056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(203), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(203)=S(139) 1.186544e+02 2.636 2.154
431. F2(78) + S(204) S(139) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.26633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -121.36
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = -111.02
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(204), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(204)=S(139) 1.186544e+02 2.636 1.976
432. CF2(43) + CF4(44) C2F6(53) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-9.4-4.1-1.3
Arrhenius(A=(5.34327,'cm^3/(mol*s)'), n=3.3552, Ea=(272.197,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1212, dn = +|- 0.0150298, dEa = +|- 0.0817915 kJ/molMatched reaction 22 CF2_r1 + CF4_r23 <=> FC(F)(F)C(F)(F)F_p123 in 1,2_Insertion_carbene/training This reaction matched rate rule [CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R] family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -52.07
S298 (cal/mol*K) = -40.34
G298 (kcal/mol) = -40.05
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C2F6(53); CF4(44), C2F6(53); ! Fitted to 50 data points; dA = *|/ 1.1212, dn = +|- 0.0150298, dEa = +|- 0.0817915 kJ/molMatched reaction 22 CF2_r1 + CF4_r23 <=> ! FC(F)(F)C(F)(F)F_p123 in 1,2_Insertion_carbene/training ! This reaction matched rate rule [CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R] ! family: 1,2_Insertion_carbene CF2(43)+CF4(44)=C2F6(53) 5.343270e+00 3.355 65.057
433. F(37) + C2F5(153) C2F6(53) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.90
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -111.86
! Template reaction: R_Recombination ! Flux pairs: C2F5(153), C2F6(53); F(37), C2F6(53); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C2F5(153)=C2F6(53) 1.000000e+12 0.000 0.000
434. F2(78) + CF2CF2(61) C2F6(53) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -160.71
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -148.70
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C2F6(53); F2(78), C2F6(53); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+CF2CF2(61)=C2F6(53) 1.186544e+02 2.636 0.000
436. CF2(43) + S(144) S(146) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.8-7.1-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(146); S(144), S(146); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(144)=S(146) 4.455820e-01 3.599 83.460 DUPLICATE
437. S(137) + C3F7(147) S(146) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+1.7+3.2+3.5
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(223.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -59.54
S298 (cal/mol*K) = -40.77
G298 (kcal/mol) = -47.40
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(146); C3F7(147), S(146); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C3F7(147)=S(146) 1.051407e+60 -13.541 53.513
438. C2F5(153) + S(135) S(146) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+1.9+3.3+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -49.46
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(146); C2F5(153), S(146); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(135)=S(146) 1.051407e+60 -13.541 52.652
439. CF2(43) + S(144) S(146) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(146); S(144), S(146); ! Estimated from node Root CF2(43)+S(144)=S(146) 3.504690e+59 -13.541 56.880 DUPLICATE
440. F(37) + S(191) S(146) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(191), S(146); F(37), S(146); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(191)=S(146) 1.575000e+13 0.000 12.911
441. CF2CF2(61) + S(148) S(146) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.2+3.8+4.3
Arrhenius(A=(6.00392e-07,'m^3/(mol*s)'), n=3.22539, Ea=(5.68551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.71
G298 (kcal/mol) = -23.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(146); S(148), S(146); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(148)=S(146) 6.003920e-01 3.225 1.359
442. OH(6) + S(206) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0.751903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(146); S(206), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(206)=S(146) 7.700000e+13 0.000 0.180
444. F(37) + S(208) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+1.9+3.3+4.2
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(31.4145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(208), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R F(37)+S(208)=S(146) 2.631310e-05 4.712 7.508
445. F(37) + S(209) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -24.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(209), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(209)=S(146) 2.631310e-05 4.712 0.000
446. F(37) + S(210) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -19.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: S(210), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+S(210)=S(146) 2.631310e-05 4.712 0.000
447. F(37) + S(211) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24
! Template reaction: R_Recombination ! Flux pairs: S(211), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(211)=S(146) 2.631310e-05 4.712 0.000
448. H(3) + S(212) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(146); S(212), S(146); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(212)=S(146) 6.217290e+12 0.360 0.000
449. S(150) + C3F6(163) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.6+4.5+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(4.43702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -79.28
S298 (cal/mol*K) = -47.07
G298 (kcal/mol) = -65.25
! Template reaction: R_Recombination ! Flux pairs: S(150), S(146); C3F6(163), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 S(150)+C3F6(163)=S(146) 5.262620e-05 4.712 1.060
450. S(162) + C4F8(157) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.6+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.0677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -81.09
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = -73.36
! Template reaction: R_Recombination ! Flux pairs: S(162), S(146); C4F8(157), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 S(162)+C4F8(157)=S(146) 5.262620e-05 4.712 0.494
451. C2F4(164) + S(148) S(146) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.8+4.6+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(1.41425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -47.17
G298 (kcal/mol) = -67.54
! Template reaction: R_Recombination ! Flux pairs: S(148), S(146); C2F4(164), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(148)=S(146) 5.262620e-05 4.712 0.338
452. S(213) S(146) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(213), S(146); ! Estimated from node F S(213)=S(146) 8.889520e+10 0.725 49.724
453. S(214) S(146) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(214), S(146); ! Estimated from node Root S(214)=S(146) 4.627090e+20 -1.976 37.958
454. F(37) + S(215) S(146) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(146); S(215), S(146); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(215)=S(146) 1.000000e+13 0.000 0.000
455. CF2(168) + S(144) S(146) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14
! Template reaction: Birad_R_Recombination ! Flux pairs: S(144), S(146); CF2(168), S(146); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(144)=S(146) 2.044948e+12 0.382 -0.415
456. S(146) OH(6) + S(216) Cyclic_Thioether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-11.0-3.7-0.0
Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(421.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R5SS_SSSS;C_ter_rad_intra;SOH] Euclidian distance = 3.4641016151377544 family: Cyclic_Thioether_Formation Ea raised from 419.2 to 421.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.19
S298 (cal/mol*K) = -53.68
G298 (kcal/mol) = 116.18
! Template reaction: Cyclic_Thioether_Formation ! Flux pairs: S(146), S(216); S(146), OH(6); ! Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R5SS_SSSS;C_ter_rad_intra;SOH] ! Euclidian distance = 3.4641016151377544 ! family: Cyclic_Thioether_Formation ! Ea raised from 419.2 to 421.9 kJ/mol to match endothermicity of reaction. S(146)=OH(6)+S(216) 1.000000e+11 0.000 100.833
457. S(146) S(217) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+3.4+6.0+7.3
Arrhenius(A=(5.02204e+08,'s^-1'), n=0.666455, Ea=(139.471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R7;multiplebond_intra;radadd_intra_cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic Ea raised from 132.7 to 139.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.73
S298 (cal/mol*K) = 11.83
G298 (kcal/mol) = 28.20
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(146), S(217); ! Estimated using an average for rate rule [R7;multiplebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 132.7 to 139.5 kJ/mol to match endothermicity of reaction. S(146)=S(217) 5.022041e+08 0.666 33.334
458. F2(78) + S(218) S(146) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.92354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -119.44
S298 (cal/mol*K) = -37.34
G298 (kcal/mol) = -108.31
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(218), S(146); F2(78), S(146); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(218)=S(146) 1.186544e+02 2.636 2.133
459. F2(78) + S(219) S(146) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(219), S(146); F2(78), S(146); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(219)=S(146) 1.186544e+02 2.636 9.573
460. F2(78) + S(220) S(146) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.0+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(12.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -100.95
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(220), S(146); F2(78), S(146); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(220)=S(146) 1.186544e+02 2.636 2.891
461. F(37) + S(125) S(146) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(146); S(125), S(146); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(125)=S(146) 5.185060e+11 0.472 0.000
462. CF2(43) + S(144) S(146) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: halocarbene_recombination ! Flux pairs: S(144), S(146); CF2(43), S(146); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(144)=S(146) 7.867230e+08 1.250 0.000 DUPLICATE
463. S(146) S(221) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+5.6+7.4+8.3
Arrhenius(A=(383890,'s^-1'), n=1.48889, Ea=(84.9143,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7H;C_rad_out_single;XH_out] for rate rule [R7H;C_rad_out_noH;O_H_out] Euclidian distance = 1.4142135623730951 family: intra_H_migration""")
H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -20.94
! Template reaction: intra_H_migration ! Flux pairs: S(146), S(221); ! Estimated using template [R7H;C_rad_out_single;XH_out] for rate rule [R7H;C_rad_out_noH;O_H_out] ! Euclidian distance = 1.4142135623730951 ! family: intra_H_migration S(146)=S(221) 3.838898e+05 1.489 20.295
464. S(146) S(222) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+0.5+4.8+7.2
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(203.412,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -19.36
! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(222); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(146)=S(222) 7.266320e-03 4.430 48.617
465. S(146) S(223) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+1.4+5.3+7.4
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(178.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -24.90
! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(223); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(146)=S(223) 1.861606e-02 4.168 42.767
466. S(146) S(224) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.2+8.0+8.9
Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(91.5178,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -63.16
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = -64.00
! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(224); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(146)=S(224) 3.297060e+07 1.153 21.873
467. S(146) S(225) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(225); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(146)=S(225) 2.015260e+12 0.188 35.865
468. CF2(43) + C2F5(153) C3F7(147) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-9.3-4.1-1.3
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(268.126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -40.06
G298 (kcal/mol) = -42.44
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F7(147); C2F5(153), C3F7(147); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C2F5(153)=C3F7(147) 4.007460e+00 3.355 64.084 DUPLICATE
469. F(37) + C3F6(226) C3F7(147) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -107.80
S298 (cal/mol*K) = -30.45
G298 (kcal/mol) = -98.73
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C3F7(147); C3F6(226), C3F7(147); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C3F6(226)=C3F7(147) 1.000000e+13 0.000 0.000
470. CF2(168) + C2F5(153) C3F7(147) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -111.13
S298 (cal/mol*K) = -40.06
G298 (kcal/mol) = -99.19
! Template reaction: Birad_R_Recombination ! Flux pairs: C2F5(153), C3F7(147); CF2(168), C3F7(147); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C2F5(153)=C3F7(147) 2.044948e+12 0.382 -0.415
471. F(37) + C3F6(190) C3F7(147) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.6+6.0
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(44.6553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -28.60
G298 (kcal/mol) = -52.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3F6(190), C3F7(147); F(37), C3F7(147); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C3F6(190)=C3F7(147) 1.575000e+13 0.000 10.673
472. CF3(45) + CF2CF2(61) C3F7(147) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.9+4.5+4.9
Arrhenius(A=(1.89178e-07,'m^3/(mol*s)'), n=3.53001, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4944253016374622, var=1.7828810760479818, Tref=1000.0, N=135, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R_N-5R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R_N-5R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -43.58
S298 (cal/mol*K) = -35.15
G298 (kcal/mol) = -33.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C3F7(147); CF3(45), C3F7(147); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R_N-5R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+CF2CF2(61)=C3F7(147) 1.891780e-01 3.530 0.000
473. F(37) + C3F6(227) C3F7(147) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -34.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -112.50
S298 (cal/mol*K) = -39.46
G298 (kcal/mol) = -100.74
! Template reaction: R_Recombination ! Flux pairs: C3F6(227), C3F7(147); F(37), C3F7(147); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -34.1 to 0.0 kJ/mol. F(37)+C3F6(227)=C3F7(147) 2.631310e-05 4.712 0.000
474. F(37) + C3F6(163) C3F7(147) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -43.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -122.60
S298 (cal/mol*K) = -37.40
G298 (kcal/mol) = -111.45
! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C3F7(147); F(37), C3F7(147); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -43.9 to 0.0 kJ/mol. F(37)+C3F6(163)=C3F7(147) 5.262620e-05 4.712 0.000
475. CF3(45) + C2F4(164) C3F7(147) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -10.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -90.70
S298 (cal/mol*K) = -45.61
G298 (kcal/mol) = -77.11
! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C3F7(147); CF3(45), C3F7(147); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -10.0 to 0.0 kJ/mol. CF3(45)+C2F4(164)=C3F7(147) 5.262620e-05 4.712 0.000
476. F2(78) + C3F5(228) C3F7(147) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.3+4.7+5.1
Arrhenius(A=(0.000237309,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -141.71
S298 (cal/mol*K) = -37.99
G298 (kcal/mol) = -130.38
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F5(228), C3F7(147); F2(78), C3F7(147); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C3F5(228)=C3F7(147) 2.373088e+02 2.636 0.000
477. F(37) + C3F6(140) C3F7(147) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -106.30
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -97.00
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C3F7(147); C3F6(140), C3F7(147); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C3F6(140)=C3F7(147) 5.185060e+11 0.472 0.000
478. CF2(43) + C2F5(153) C3F7(147) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -40.06
G298 (kcal/mol) = -42.44
! Template reaction: halocarbene_recombination ! Flux pairs: C2F5(153), C3F7(147); CF2(43), C3F7(147); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C2F5(153)=C3F7(147) 7.867230e+08 1.250 0.000 DUPLICATE
479. C3F7(147) C3F7(189) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+4.1+7.1+8.6
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(167.161,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -7.39
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -6.99
! Template reaction: intra_halogen_migration ! Flux pairs: C3F7(147), C3F7(189); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C3F7(147)=C3F7(189) 2.015260e+12 0.188 39.953
480. OH(6) + S(229) H2O(2) + S(146) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(229), S(146); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(229)=H2O(2)+S(146) 1.088930e+09 1.298 0.000
481. OH(6) + S(230) H2O(2) + S(146) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(230), S(146); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(230)=H2O(2)+S(146) 7.349640e+08 1.465 0.000
482. OH(6) + S(231) H2O(2) + S(146) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.9+7.3
Arrhenius(A=(0.000108079,'m^3/(mol*s)'), n=3.43515, Ea=(1.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br""")
H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(231), S(146); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(231)=H2O(2)+S(146) 1.080790e+02 3.435 0.242
484. CF2(43) + S(135) S(131) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(131); S(135), S(131); ! Estimated from node Root CF2(43)+S(135)=S(131) 3.504690e+59 -13.541 56.880 DUPLICATE
485. CF2(43) + S(135) S(131) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-14.1-7.4-3.9
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(131); S(135), S(131); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(135)=S(131) 2.227910e-01 3.599 83.460 DUPLICATE
486. C2F4(142) + S(137) S(131) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+2.8+4.0+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.78
S298 (cal/mol*K) = -39.51
G298 (kcal/mol) = -61.01
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(131); C2F4(142), S(131); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(137)=S(131) 1.051407e+60 -13.541 48.312
487. CF(50) + S(148) S(131) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+4.0+4.7
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(12.0261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76
! Template reaction: R_Recombination ! Flux pairs: S(148), S(131); CF(50), S(131); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+S(148)=S(131) 2.631310e-05 4.712 2.874
489. S(233) S(131) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(233), S(131); ! Estimated from node F S(233)=S(131) 8.889520e+10 0.725 49.724
490. S(234) S(131) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(234), S(131); ! Estimated from node Root S(234)=S(131) 4.627090e+20 -1.976 37.958
491. F2(78) + S(235) S(131) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+1.9+3.1+3.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(39.2139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -70.32
S298 (cal/mol*K) = -67.11
G298 (kcal/mol) = -50.32
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(235), S(131); F2(78), S(131); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(235)=S(131) 1.186544e+02 2.636 9.372
492. F2(78) + S(236) S(131) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.96814,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -122.26
S298 (cal/mol*K) = -34.41
G298 (kcal/mol) = -112.01
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(236), S(131); F2(78), S(131); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(236)=S(131) 1.186544e+02 2.636 1.904
493. CF2(43) + C3F8(126) C4F10(132) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.0-13.7-7.0-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(348.249,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.81
S298 (cal/mol*K) = -43.27
G298 (kcal/mol) = -38.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F10(132); C3F8(126), C4F10(132); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3F8(126)=C4F10(132) 4.455820e-01 3.599 83.234 DUPLICATE
494. CF4(44) + C3F6(140) C4F10(132) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+2.3+3.7+3.9
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -43.68
G298 (kcal/mol) = -52.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F6(140), C4F10(132); CF4(44), C4F10(132); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C3F6(140)=C4F10(132) 1.401876e+60 -13.541 51.152
495. C2F4(142) + C2F6(53) C4F10(132) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+3.2+4.3+4.4
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(201.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -73.49
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -60.81
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C4F10(132); C2F6(53), C4F10(132); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F4(142)+C2F6(53)=C4F10(132) 2.102814e+60 -13.541 48.042
496. CF2(43) + C3F8(126) C4F10(132) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-9.3-3.9-1.1
Arrhenius(A=(8.01492e-06,'m^3/(mol*s)'), n=3.3552, Ea=(272.649,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -51.81
S298 (cal/mol*K) = -43.27
G298 (kcal/mol) = -38.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F10(132); C3F8(126), C4F10(132); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 6.0 CF2(43)+C3F8(126)=C4F10(132) 8.014920e+00 3.355 65.165 DUPLICATE
497. F(37) + C4F9(184) C4F10(132) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.31579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -111.68
S298 (cal/mol*K) = -41.38
G298 (kcal/mol) = -99.35
! Template reaction: R_Recombination ! Flux pairs: C4F9(184), C4F10(132); F(37), C4F10(132); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4F9(184)=C4F10(132) 1.000000e+12 0.000 0.314
498. F(37) + C4F9(145) C4F10(132) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Ea raised from -1.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -120.71
S298 (cal/mol*K) = -40.82
G298 (kcal/mol) = -108.55
! Template reaction: R_Recombination ! Flux pairs: C4F9(145), C4F10(132); F(37), C4F10(132); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -1.3 to 0.0 kJ/mol. F(37)+C4F9(145)=C4F10(132) 1.000000e+12 0.000 0.000
500. CF3(45) + C3F7(147) C4F10(132) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -7.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.39
S298 (cal/mol*K) = -51.07
G298 (kcal/mol) = -73.17
! Template reaction: R_Recombination ! Flux pairs: C3F7(147), C4F10(132); CF3(45), C4F10(132); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -7.2 to 0.0 kJ/mol. CF3(45)+C3F7(147)=C4F10(132) 2.631310e-05 4.712 0.000
501. F2(78) + C4F8(237) C4F10(132) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.8+4.3+4.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.44356,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -135.14
S298 (cal/mol*K) = -42.37
G298 (kcal/mol) = -122.51
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F8(237), C4F10(132); F2(78), C4F10(132); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F8(237)=C4F10(132) 1.186544e+02 2.636 1.062
502. F2(78) + C4F8(178) C4F10(132) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -143.22
S298 (cal/mol*K) = -43.79
G298 (kcal/mol) = -130.17
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F8(178), C4F10(132); F2(78), C4F10(132); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F8(178)=C4F10(132) 1.186544e+02 2.636 0.000
504. O(5) + HO2S(239) HO3S(156) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [S_rad/NonDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -90.55
S298 (cal/mol*K) = -35.23
G298 (kcal/mol) = -80.05
! Template reaction: Birad_R_Recombination ! Flux pairs: HO2S(239), HO3S(156); O(5), HO3S(156); ! Estimated using template [Y_rad;O_birad] for rate rule [S_rad/NonDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(5)+HO2S(239)=HO3S(156) 1.667731e+09 1.126 -1.983
505. HO3S(156) HO3S(240) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.2-12.3-4.0+0.2
Arrhenius(A=(5.62593e+11,'s^-1'), n=0.245575, Ea=(475.005,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;multiplebond_intra;radadd_intra_O] + [R3;multiplebond_intra;radadd_intra] for rate rule [R3;multiplebond_intra;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 113.53
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = 110.95
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: HO3S(156), HO3S(240); ! Estimated using average of templates [Rn;multiplebond_intra;radadd_intra_O] + [R3;multiplebond_intra;radadd_intra] for rate rule ! [R3;multiplebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic HO3S(156)=HO3S(240) 5.625932e+11 0.246 113.529
507. O2S(242) + OH(6) HO3S(156) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.0+6.9
Arrhenius(A=(7.75903e+07,'m^3/(mol*s)'), n=-0.290943, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.583252385011253, var=5.759706844490362, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O""")
H298 (kcal/mol) = -68.52
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -57.47
! Template reaction: R_Recombination ! Flux pairs: OH(6), HO3S(156); O2S(242), HO3S(156); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O O2S(242)+OH(6)=HO3S(156) 7.759030e+13 -0.291 0.000
509. O3S(244) + H(3) HO3S(156) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.2+6.9+7.3
Arrhenius(A=(355.5,'m^3/(mol*s)'), n=1.63, Ea=(23.5183,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_N-2CS->C',), comment="""Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_N-2CS->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -46.19
S298 (cal/mol*K) = -18.03
G298 (kcal/mol) = -40.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O3S(244), HO3S(156); H(3), HO3S(156); ! Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_N-2CS->C ! Multiplied by reaction path degeneracy 3.0 O3S(244)+H(3)=HO3S(156) 3.555000e+08 1.630 5.621
510. HO3S(156) HO3S(245) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+4.5+7.3+8.8
Arrhenius(A=(10733.1,'s^-1'), n=2.49, Ea=(133.888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;O_H_out] for rate rule [R2H_S;S_rad_out;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -1.77
! Template reaction: intra_H_migration ! Flux pairs: HO3S(156), HO3S(245); ! Estimated using template [R2H_S;Y_rad_out;O_H_out] for rate rule [R2H_S;S_rad_out;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration HO3S(156)=HO3S(245) 1.073313e+04 2.490 32.000
512. C4F8(157) C4F8(246) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -67.82
S298 (cal/mol*K) = -18.34
G298 (kcal/mol) = -62.35
! Template reaction: Birad_recombination ! Flux pairs: C4F8(157), C4F8(246); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C4F8(157)=C4F8(246) 1.620000e+12 -0.305 1.980
513. F(37) + C4F7(183) C4F8(157) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.8+5.6+6.0
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(46.388,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -59.74
S298 (cal/mol*K) = -30.50
G298 (kcal/mol) = -50.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F7(183), C4F8(157); F(37), C4F8(157); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4F7(183)=C4F8(157) 1.575000e+13 0.000 11.087
514. CF2CF2(61) + C2F4(164) C4F8(157) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.3+4.9+5.4
Arrhenius(A=(1.61741e-05,'m^3/(mol*s)'), n=3.0961, Ea=(2.98668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.25403387200380967, var=0.12219132316784118, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -37.77
S298 (cal/mol*K) = -38.02
G298 (kcal/mol) = -26.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C4F8(157); C2F4(164), C4F8(157); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C2F4(164)=C4F8(157) 1.617412e+01 3.096 0.714
515. C2F4(164) + C2F4(164) C4F8(157) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -2.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.90
S298 (cal/mol*K) = -48.48
G298 (kcal/mol) = -70.45
! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C4F8(157); C2F4(164), C4F8(157); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -2.8 to 0.0 kJ/mol. C2F4(164)+C2F4(164)=C4F8(157) 5.262620e-05 4.712 0.000
516. CF2(168) + C3F6(163) C4F8(157) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.0899e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.20
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -96.96
! Template reaction: Birad_R_Recombination ! Flux pairs: C3F6(163), C4F8(157); CF2(168), C4F8(157); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C3F6(163)=C4F8(157) 4.089896e+12 0.382 -0.415
517. F2(78) + C4F6(247) C4F8(157) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.5+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.40976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -120.93
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -109.38
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F6(247), C4F8(157); F2(78), C4F8(157); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F6(247)=C4F8(157) 1.186544e+02 2.636 2.010
518. CF2(43) + C3F6(163) C4F8(157) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.3
Arrhenius(A=(1573.45,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -40.21
! Template reaction: halocarbene_recombination ! Flux pairs: C3F6(163), C4F8(157); CF2(43), C4F8(157); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3F6(163)=C4F8(157) 1.573446e+09 1.250 0.000
519. C4F8(157) C4F8(179) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.5+7.4+8.9
Arrhenius(A=(4.03052e+12,'s^-1'), n=0.18834, Ea=(165.815,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = -8.05
! Template reaction: intra_halogen_migration ! Flux pairs: C4F8(157), C4F8(179); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 4.0 C4F8(157)=C4F8(179) 4.030520e+12 0.188 39.631
520. C4F8(157) C4F8(180) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+0.1+4.5+6.8
Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(210.224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -8.51
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -9.72
! Template reaction: intra_halogen_migration ! Flux pairs: C4F8(157), C4F8(180); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C4F8(157)=C4F8(180) 3.723212e-02 4.168 50.245
521. OH(6) + H2O3S(248) HO3S(156) + H2O(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -130.89
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = -128.68
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); H2O3S(248), HO3S(156); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+H2O3S(248)=HO3S(156)+H2O(2) 1.088930e+09 1.298 0.000
522. OH(6) + H2O3S(249) HO3S(156) + H2O(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -114.36
S298 (cal/mol*K) = -17.59
G298 (kcal/mol) = -109.11
! Template reaction: Disproportionation ! Flux pairs: H2O3S(249), HO3S(156); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+H2O3S(249)=HO3S(156)+H2O(2) 7.349640e+08 1.465 0.000
523. OH(6) + H2O3S(250) HO3S(156) + H2O(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+3.9+4.4+4.7
Arrhenius(A=(8.6143e-05,'m^3/(mol*s)'), n=2.66815, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11872740220046678, var=1.7676409255930723, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_4BrCFNOS->S_Ext-4S-R_3BrHINO->O',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_4BrCFNOS->S_Ext-4S-R_3BrHINO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -29.18
S298 (cal/mol*K) = 2.28
G298 (kcal/mol) = -29.86
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); H2O3S(250), HO3S(156); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_4BrCFNOS->S_Ext-4S-R_3BrHINO->O ! Multiplied by reaction path degeneracy 2.0 OH(6)+H2O3S(250)=HO3S(156)+H2O(2) 8.614300e+01 2.668 0.000
524. OH(6) + H2O3S(251) HO3S(156) + H2O(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.1+7.3+7.4
Arrhenius(A=(21643.9,'m^3/(mol*s)'), n=0.967212, Ea=(3.18323,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15988143125151005, var=32.175966146342596, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_1R->S_N-3BrHINOS->S',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_1R->S_N-3BrHINOS->S""")
H298 (kcal/mol) = -37.64
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -38.34
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); H2O3S(251), HO3S(156); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_1R->S_N-3BrHINOS->S OH(6)+H2O3S(251)=HO3S(156)+H2O(2) 2.164390e+10 0.967 0.761
526. CF2(43) + C4F8(157) C5F10(207) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.8-14.8-7.8-4.2
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F10(207); C4F8(157), C5F10(207); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C4F8(157)=C5F10(207) 2.227910e-01 3.599 86.602 DUPLICATE
528. F(37) + C5F9(254) C5F10(207) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -29.81
G298 (kcal/mol) = -43.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F9(254), C5F10(207); F(37), C5F10(207); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F9(254)=C5F10(207) 1.575000e+13 0.000 12.911
529. CF2CF2(61) + C3F6(163) C5F10(207) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.3+4.0+4.5
Arrhenius(A=(1.20078e-06,'m^3/(mol*s)'), n=3.22539, Ea=(9.34339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -28.98
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -17.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C5F10(207); C3F6(163), C5F10(207); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C3F6(163)=C5F10(207) 1.200784e+00 3.225 2.233
530. C2F4(164) + C3F6(163) C5F10(207) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.7+5.4
Arrhenius(A=(1.05252e-10,'m^3/(mol*s)'), n=4.71246, Ea=(8.64567,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -76.11
S298 (cal/mol*K) = -48.39
G298 (kcal/mol) = -61.69
! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C5F10(207); C2F4(164), C5F10(207); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C2F4(164)+C3F6(163)=C5F10(207) 1.052524e-04 4.712 2.066
531. CF2(168) + C4F8(157) C5F10(207) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.0899e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -101.48
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -89.47
! Template reaction: Birad_R_Recombination ! Flux pairs: C4F8(157), C5F10(207); CF2(168), C5F10(207); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C4F8(157)=C5F10(207) 4.089896e+12 0.382 -0.415
532. F2(78) + C5F8(255) C5F10(207) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.0+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(12.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -36.05
G298 (kcal/mol) = -100.54
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(255), C5F10(207); F2(78), C5F10(207); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F8(255)=C5F10(207) 1.186544e+02 2.636 2.891
533. CF2(43) + C4F8(157) C5F10(207) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.1+7.2
Arrhenius(A=(1573.45,'m^3/(mol*s)'), n=1.25031, Ea=(2.86797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72
! Template reaction: halocarbene_recombination ! Flux pairs: C4F8(157), C5F10(207); CF2(43), C5F10(207); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4F8(157)=C5F10(207) 1.573446e+09 1.250 0.685 DUPLICATE
534. C5F10(207) C5F10(256) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+1.7+5.6+7.7
Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(178.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -25.31
! Template reaction: intra_halogen_migration ! Flux pairs: C5F10(207), C5F10(256); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C5F10(207)=C5F10(256) 3.723212e-02 4.168 42.767
535. C5F10(207) C5F10(257) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+5.3+8.0+9.3
Arrhenius(A=(4.03052e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -16.61
! Template reaction: intra_halogen_migration ! Flux pairs: C5F10(207), C5F10(257); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 4.0 C5F10(207)=C5F10(257) 4.030520e+12 0.188 35.865
536. C5F10(207) C5F10(258) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+0.8+5.1+7.5
Arrhenius(A=(0.0145326,'s^-1'), n=4.43046, Ea=(203.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -19.29
S298 (cal/mol*K) = 2.15
G298 (kcal/mol) = -19.93
! Template reaction: intra_halogen_migration ! Flux pairs: C5F10(207), C5F10(258); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 4.0 C5F10(207)=C5F10(258) 1.453264e-02 4.430 48.729
538. CF2(43) + S(128) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(141); S(128), S(141); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(128)=S(141) 6.683730e-01 3.599 83.460 DUPLICATE
539. S(260) + C4F8(127) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.5+6.4+5.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(131.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), S(141); S(260), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C4F8(127)=S(141) 1.051407e+60 -13.541 31.486
540. S(137) + C3F8(126) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.1+3.6+3.8
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(221.794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -60.79
S298 (cal/mol*K) = -39.28
G298 (kcal/mol) = -49.09
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(141); C3F8(126), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(137)+C3F8(126)=S(141) 2.102814e+60 -13.541 53.010
541. C2F6(53) + S(135) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.1+3.6+3.8
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(221.409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -61.02
S298 (cal/mol*K) = -39.10
G298 (kcal/mol) = -49.37
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(141); C2F6(53), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+S(135)=S(141) 2.102814e+60 -13.541 52.918
543. CF2(43) + S(128) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(141); S(128), S(141); ! Estimated from node Root CF2(43)+S(128)=S(141) 3.504690e+59 -13.541 56.880 DUPLICATE
544. FHO3S(261) + C5F10(129) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-1.6+0.8+1.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(278.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), S(141); FHO3S(261), S(141); ! Estimated from node Root FHO3S(261)+C5F10(129)=S(141) 3.504690e+59 -13.541 66.575
545. CF4(44) + S(131) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.5+3.7
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(141); CF4(44), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+S(131)=S(141) 1.401876e+60 -13.541 52.624
546. C2F4(142) + S(130) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(141); S(130), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(130)=S(141) 1.051407e+60 -13.541 48.658
547. CF2(43) + S(128) S(141) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-9.6-4.3-1.5
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(273.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(141); S(128), S(141); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(128)=S(141) 4.007460e+00 3.355 65.367 DUPLICATE
548. S(262) S(141) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(262), S(141); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(262)=S(141) 5.847000e+11 0.486 5.464
549. OH(6) + S(263) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(141); S(263), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(263)=S(141) 1.570000e+13 0.000 0.000
551. F(37) + S(224) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(34.5054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(224), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(224)=S(141) 1.000000e+12 0.000 8.247
552. F(37) + S(222) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(222), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(222)=S(141) 1.000000e+12 0.000 1.025
553. F(37) + S(223) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.67367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86
! Template reaction: R_Recombination ! Flux pairs: S(223), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(223)=S(141) 1.000000e+12 0.000 1.595
554. F(37) + S(225) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.99196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57
! Template reaction: R_Recombination ! Flux pairs: S(225), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(225)=S(141) 1.000000e+12 0.000 0.715
555. F(37) + S(146) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77
! Template reaction: R_Recombination ! Flux pairs: S(146), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(146)=S(141) 1.000000e+12 0.000 0.000
556. H(3) + S(264) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(141); S(264), S(141); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(264)=S(141) 6.217290e+12 0.360 0.000
557. S(150) + C3F7(147) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(3.59547,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -79.92
S298 (cal/mol*K) = -48.17
G298 (kcal/mol) = -65.56
! Template reaction: R_Recombination ! Flux pairs: S(150), S(141); C3F7(147), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R S(150)+C3F7(147)=S(141) 2.631310e-05 4.712 0.859
558. S(162) + C4F9(145) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.0655,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -81.09
S298 (cal/mol*K) = -25.69
G298 (kcal/mol) = -73.44
! Template reaction: R_Recombination ! Flux pairs: S(162), S(141); C4F9(145), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R S(162)+C4F9(145)=S(141) 2.631310e-05 4.712 0.494
559. C2F5(153) + S(148) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -0.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.10
S298 (cal/mol*K) = -47.94
G298 (kcal/mol) = -68.82
! Template reaction: R_Recombination ! Flux pairs: S(148), S(141); C2F5(153), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.5 to 0.0 kJ/mol. C2F5(153)+S(148)=S(141) 2.631310e-05 4.712 0.000
560. CF3(45) + S(144) S(141) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -8.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -46.39
G298 (kcal/mol) = -75.34
! Template reaction: R_Recombination ! Flux pairs: S(144), S(141); CF3(45), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.1 to 0.0 kJ/mol. CF3(45)+S(144)=S(141) 2.631310e-05 4.712 0.000
561. S(265) S(141) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(265), S(141); ! Estimated from node F S(265)=S(141) 8.889520e+10 0.725 49.724
562. S(266) S(141) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(266), S(141); ! Estimated from node Root S(266)=S(141) 4.627090e+20 -1.976 37.958
563. F2(78) + S(267) S(141) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.5+4.1+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.67394,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -120.16
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -108.74
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(267), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(267)=S(141) 1.186544e+02 2.636 2.073
564. F2(78) + S(268) S(141) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(268), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(268)=S(141) 1.186544e+02 2.636 9.573
565. F2(78) + S(269) S(141) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(269), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(269)=S(141) 1.186544e+02 2.636 1.829
566. F2(78) + S(191) S(141) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(191), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(191)=S(141) 1.186544e+02 2.636 0.000
567. CF2(43) + C2F4(142) C3F6(140) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-8.8-3.7-1.1
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(258.211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -60.09
S298 (cal/mol*K) = -39.18
G298 (kcal/mol) = -48.41
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F6(140); C2F4(142), C3F6(140); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C2F4(142)=C3F6(140) 4.007460e+00 3.355 61.714
568. CF(50) + C2F5(153) C3F6(140) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.9+4.6
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(13.9947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -72.18
S298 (cal/mol*K) = -40.13
G298 (kcal/mol) = -60.22
! Template reaction: R_Recombination ! Flux pairs: CF(50), C3F6(140); C2F5(153), C3F6(140); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+C2F5(153)=C3F6(140) 2.631310e-05 4.712 3.345
570. F2(78) + C3F4(270) C3F6(140) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -141.66
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -130.90
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4(270), C3F6(140); F2(78), C3F6(140); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3F4(270)=C3F6(140) 1.186544e+02 2.636 0.000
571. OH(6) + S(271) H2O(2) + S(141) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(271), S(141); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(271)=H2O(2)+S(141) 1.088930e+09 1.298 0.000
572. OH(6) + S(272) H2O(2) + S(141) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(272), S(141); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(272)=H2O(2)+S(141) 7.349640e+08 1.465 0.000
574. CF2(43) + C4F9(145) C5F11(149) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.5-14.5-7.5-3.9
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.34,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -33.21
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F11(149); C4F9(145), C5F11(149); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4F9(145)=C5F11(149) 4.455820e-01 3.599 86.601 DUPLICATE
576. C2F4(142) + C3F7(147) C5F11(149) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.03
S298 (cal/mol*K) = -40.73
G298 (kcal/mol) = -54.89
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C5F11(149); C3F7(147), C5F11(149); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C3F7(147)=C5F11(149) 1.051407e+60 -13.541 50.537
577. CF2(43) + C4F9(145) C5F11(149) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-10.2-4.7-1.8
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(285.339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -33.21
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F11(149); C4F9(145), C5F11(149); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4F9(145)=C5F11(149) 4.007460e+00 3.355 68.198 DUPLICATE
578. F(37) + C5F10(274) C5F11(149) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F10(274), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F10(274)=C5F11(149) 1.575000e+13 0.000 12.911
580. F(37) + C5F10(257) C5F11(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -28.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57
! Template reaction: R_Recombination ! Flux pairs: C5F10(257), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.4 to 0.0 kJ/mol. F(37)+C5F10(257)=C5F11(149) 2.631310e-05 4.712 0.000
581. F(37) + C5F10(256) C5F11(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -18.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86
! Template reaction: R_Recombination ! Flux pairs: C5F10(256), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -18.9 to 0.0 kJ/mol. F(37)+C5F10(256)=C5F11(149) 2.631310e-05 4.712 0.000
582. F(37) + C5F10(258) C5F11(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24
! Template reaction: R_Recombination ! Flux pairs: C5F10(258), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+C5F10(258)=C5F11(149) 2.631310e-05 4.712 0.000
583. F(37) + C5F10(207) C5F11(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -44.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -37.12
G298 (kcal/mol) = -112.18
! Template reaction: R_Recombination ! Flux pairs: C5F10(207), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -44.5 to 0.0 kJ/mol. F(37)+C5F10(207)=C5F11(149) 5.262620e-05 4.712 0.000
584. C2F5(153) + C3F6(163) C5F11(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.5+4.5+5.1
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(6.63433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -77.61
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -63.38
! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C5F11(149); C2F5(153), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F5(153)+C3F6(163)=C5F11(149) 5.262620e-05 4.712 1.586
585. C2F4(164) + C3F7(147) C5F11(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.5+4.4+5.1
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(7.78499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -76.75
S298 (cal/mol*K) = -48.11
G298 (kcal/mol) = -62.41
! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C5F11(149); C3F7(147), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+C3F7(147)=C5F11(149) 5.262620e-05 4.712 1.861
586. CF3(45) + C4F8(157) C5F11(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.8+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.17869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -82.56
S298 (cal/mol*K) = -45.23
G298 (kcal/mol) = -69.08
! Template reaction: R_Recombination ! Flux pairs: C4F8(157), C5F11(149); CF3(45), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+C4F8(157)=C5F11(149) 5.262620e-05 4.712 0.043
587. F(37) + C5F10(275) C5F11(149) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F11(149); C5F10(275), C5F11(149); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F10(275)=C5F11(149) 1.000000e+13 0.000 0.000
588. CF2(168) + C4F9(145) C5F11(149) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -101.48
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -89.96
! Template reaction: Birad_R_Recombination ! Flux pairs: C4F9(145), C5F11(149); CF2(168), C5F11(149); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4F9(145)=C5F11(149) 2.044948e+12 0.382 -0.415
589. F2(78) + C5F9(276) C5F11(149) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.57425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.49
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -111.97
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F9(276), C5F11(149); F2(78), C5F11(149); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F9(276)=C5F11(149) 1.186544e+02 2.636 1.810
590. F2(78) + C5F9(277) C5F11(149) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.3+4.0+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(12.2537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -110.92
S298 (cal/mol*K) = -35.25
G298 (kcal/mol) = -100.42
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F9(277), C5F11(149); F2(78), C5F11(149); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F9(277)=C5F11(149) 1.186544e+02 2.636 2.929
591. F2(78) + C5F9(254) C5F11(149) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F9(254), C5F11(149); F2(78), C5F11(149); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F9(254)=C5F11(149) 1.186544e+02 2.636 0.000
592. F(37) + C5F10(129) C5F11(149) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F11(149); C5F10(129), C5F11(149); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F10(129)=C5F11(149) 5.185060e+11 0.472 0.000
593. CF2(43) + C4F9(145) C5F11(149) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+6.9
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(2.86745,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -33.21
! Template reaction: halocarbene_recombination ! Flux pairs: C4F9(145), C5F11(149); CF2(43), C5F11(149); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4F9(145)=C5F11(149) 7.867230e+08 1.250 0.685 DUPLICATE
594. C5F11(149) C5F11(278) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+1.5+5.3+7.4
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(178.271,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -25.28
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -25.03
! Template reaction: intra_halogen_migration ! Flux pairs: C5F11(149), C5F11(278); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C5F11(149)=C5F11(278) 1.861606e-02 4.168 42.608
595. C5F11(149) C5F11(279) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+0.2+4.6+7.0
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(209.642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: C5F11(149), C5F11(279); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F11(149)=C5F11(279) 7.266320e-03 4.430 50.106 DUPLICATE
596. C5F11(149) C5F11(279) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: C5F11(149), C5F11(279); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C5F11(149)=C5F11(279) 2.015260e+12 0.188 35.865 DUPLICATE
598. CF2(43) + C5F10(129) C6F12(133) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(133); C5F10(129), C6F12(133); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C5F10(129)=C6F12(133) 6.683730e-01 3.599 83.460 DUPLICATE
600. C2F4(142) + C4F8(127) C6F12(133) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+3.1+4.2+4.3
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), C6F12(133); C2F4(142), C6F12(133); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F4(142)+C4F8(127)=C6F12(133) 2.102814e+60 -13.541 48.658
601. CF2(43) + C5F10(129) C6F12(133) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-9.6-4.3-1.5
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(273.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(133); C5F10(129), C6F12(133); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C5F10(129)=C6F12(133) 4.007460e+00 3.355 65.367 DUPLICATE
602. CF(50) + C5F11(149) C6F12(133) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+4.0+4.7
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(12.0261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76
! Template reaction: R_Recombination ! Flux pairs: CF(50), C6F12(133); C5F11(149), C6F12(133); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+C5F11(149)=C6F12(133) 2.631310e-05 4.712 2.874
604. F2(78) + C6F10(282) C6F12(133) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.5+4.1+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.67394,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -120.16
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -108.74
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(282), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(282)=C6F12(133) 1.186544e+02 2.636 2.073
605. F2(78) + C6F10(283) C6F12(133) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(283), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(283)=C6F12(133) 1.186544e+02 2.636 1.829
606. F2(78) + C6F10(284) C6F12(133) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.26633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -121.36
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = -111.02
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(284), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(284)=C6F12(133) 1.186544e+02 2.636 1.976
607. F2(78) + C6F10(285) C6F12(133) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(285), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(285)=C6F12(133) 1.186544e+02 2.636 0.000
608. CF2(43) + S(260) S(134) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+5.2+5.4+5.0
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(147.323,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -109.84
S298 (cal/mol*K) = -14.02
G298 (kcal/mol) = -105.66
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(134); S(260), S(134); ! Estimated from node Root CF2(43)+S(260)=S(134) 3.504690e+59 -13.541 35.211 DUPLICATE
609. FHO3S(261) + C2F4(142) S(134) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4-0.8+1.4+2.0
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(262.227,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -37.78
S298 (cal/mol*K) = -59.88
G298 (kcal/mol) = -19.94
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(134); FHO3S(261), S(134); ! Estimated from node Root FHO3S(261)+C2F4(142)=S(134) 3.504690e+59 -13.541 62.674
610. CF2(43) + S(260) S(134) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-4.7-1.0+1.0
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(180.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -109.84
S298 (cal/mol*K) = -14.02
G298 (kcal/mol) = -105.66
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(134); S(260), S(134); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(260)=S(134) 4.007460e+00 3.355 43.068 DUPLICATE
611. S(286) S(134) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(286), S(134); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(286)=S(134) 5.847000e+11 0.486 5.464
612. OH(6) + S(287) S(134) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(134); S(287), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(287)=S(134) 1.570000e+13 0.000 0.000
614. F(37) + S(288) S(134) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+4.9+5.2
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(30.2823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -64.41
S298 (cal/mol*K) = -41.39
G298 (kcal/mol) = -52.08
! Template reaction: R_Recombination ! Flux pairs: S(288), S(134); F(37), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(288)=S(134) 1.000000e+12 0.000 7.238
615. F(37) + S(150) S(134) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.47
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -112.10
! Template reaction: R_Recombination ! Flux pairs: S(150), S(134); F(37), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(150)=S(134) 1.000000e+12 0.000 0.000
616. H(3) + S(289) S(134) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(134); S(289), S(134); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(289)=S(134) 6.217290e+12 0.360 0.000
617. CF3(45) + S(162) S(134) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -11.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -25.91
G298 (kcal/mol) = -84.61
! Template reaction: R_Recombination ! Flux pairs: S(162), S(134); CF3(45), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -11.9 to 0.0 kJ/mol. CF3(45)+S(162)=S(134) 2.631310e-05 4.712 0.000
618. S(290) S(134) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+2.1+5.9+7.8
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(210.914,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -51.97
S298 (cal/mol*K) = 13.43
G298 (kcal/mol) = -55.97
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(290), S(134); ! Estimated from node F S(290)=S(134) 8.889520e+10 0.725 50.410
619. S(291) S(134) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.8+9.1+10.2
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(152.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -42.13
S298 (cal/mol*K) = 13.92
G298 (kcal/mol) = -46.28
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(291), S(134); ! Estimated from node Root S(291)=S(134) 4.627090e+20 -1.976 36.354
620. F2(78) + S(292) S(134) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.7+3.6+4.2
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(23.8212,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -89.72
S298 (cal/mol*K) = -68.83
G298 (kcal/mol) = -69.21
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(292), S(134); F2(78), S(134); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(292)=S(134) 1.186544e+02 2.636 5.693
622. OH(6) + S(294) H2O(2) + S(134) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(294), S(134); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(294)=H2O(2)+S(134) 1.088930e+09 1.298 0.000
623. OH(6) + S(295) H2O(2) + S(134) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(295), S(134); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(295)=H2O(2)+S(134) 7.349640e+08 1.465 0.000
624. F(37) + C2F4(296) C2F5(153) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -106.65
S298 (cal/mol*K) = -30.39
G298 (kcal/mol) = -97.59
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C2F5(153); C2F4(296), C2F5(153); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C2F4(296)=C2F5(153) 1.000000e+13 0.000 0.000
625. CF2(168) + CF3(45) C2F5(153) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -114.14
S298 (cal/mol*K) = -38.53
G298 (kcal/mol) = -102.66
! Template reaction: Birad_R_Recombination ! Flux pairs: CF3(45), C2F5(153); CF2(168), C2F5(153); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+CF3(45)=C2F5(153) 2.044948e+12 0.382 -0.415
626. F(37) + CF2CF2(61) C2F5(153) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.8+6.4+6.6
Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 2952 F + C2F4 <=> C2F5 in R_Addition_MultipleBond/training This reaction matched rate rule [Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -74.61
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = -66.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C2F5(153); F(37), C2F5(153); ! Matched reaction 2952 F + C2F4 <=> C2F5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F] ! family: R_Addition_MultipleBond F(37)+CF2CF2(61)=C2F5(153) 3.150000e+13 0.000 7.770
627. F(37) + C2F4(164) C2F5(153) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.3+7.0+6.7
Arrhenius(A=(2.24338e+13,'m^3/(mol*s)'), n=-2.01479, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1720020915738618, var=0.07952613920554234, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_N-4R!H->O_4BrCClF->F_Ext-1C-R_N-5R!H->Cl_Ext-2CF-R_N-5BrCFINOPSSi->Br',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_N-4R!H->O_4BrCClF->F_Ext-1C-R_N-5R!H->Cl_Ext-2CF-R_N-5BrCFINOPSSi->Br Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -121.73
S298 (cal/mol*K) = -37.73
G298 (kcal/mol) = -110.49
! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C2F5(153); F(37), C2F5(153); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_N-4R!H->O_4BrCClF->F_Ext-1C-R_N-5R!H->Cl_Ext-2CF-R_N-5BrCFINOPSSi->Br ! Multiplied by reaction path degeneracy 2.0 F(37)+C2F4(164)=C2F5(153) 2.243380e+19 -2.015 0.000
628. F(37) + C2F4(142) C2F5(153) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -112.01
S298 (cal/mol*K) = -30.35
G298 (kcal/mol) = -102.97
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C2F5(153); C2F4(142), C2F5(153); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C2F4(142)=C2F5(153) 5.185060e+11 0.472 0.000
629. C2F5(153) CF2(43) + CF3(45) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+3.2+7.4+9.4
Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56722.9,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3 C2F5 <=> CF3 + CF2 in halocarbene_recombination/training This reaction matched rate rule [Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl] family: halocarbene_recombination Ea raised from 235.3 to 237.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.39
S298 (cal/mol*K) = 38.53
G298 (kcal/mol) = 45.91
! Template reaction: halocarbene_recombination ! Flux pairs: C2F5(153), CF3(45); C2F5(153), CF2(43); ! Matched reaction 3 C2F5 <=> CF3 + CF2 in halocarbene_recombination/training ! This reaction matched rate rule [Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl] ! family: halocarbene_recombination ! Ea raised from 235.3 to 237.3 kJ/mol to match endothermicity of reaction. C2F5(153)=CF2(43)+CF3(45) 4.270000e+15 0.000 56.723
631. F(37) + C2F3(297) CF2CF2(61) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.05
G298 (kcal/mol) = -114.12
! Template reaction: R_Recombination ! Flux pairs: C2F3(297), CF2CF2(61); F(37), CF2CF2(61); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C2F3(297)=CF2CF2(61) 1.000000e+12 0.000 0.000
632. C2F4(142) CF2CF2(61) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+5.4+8.2+9.6
Arrhenius(A=(5.731e+10,'s^-1'), n=0.827, Ea=(35644,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 C2F4 <=> C2F4-2 in Singlet_Carbene_Intra_Disproportionation/training This reaction matched rate rule [CCY] family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -37.40
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -36.49
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C2F4(142), CF2CF2(61); ! Matched reaction 4 C2F4 <=> C2F4-2 in Singlet_Carbene_Intra_Disproportionation/training ! This reaction matched rate rule [CCY] ! family: Singlet_Carbene_Intra_Disproportionation C2F4(142)=CF2CF2(61) 5.731000e+10 0.827 35.644
633. F2(78) + C2F2(60) CF2CF2(61) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -162.32
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -151.39
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C2F2(60), CF2CF2(61); F2(78), CF2CF2(61); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C2F2(60)=CF2CF2(61) 1.186544e+02 2.636 0.000
634. H2O(2) + CF2CF2(61) S(298) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.6-6.6-2.1+0.3
Arrhenius(A=(0.00114418,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -43.18
S298 (cal/mol*K) = -31.55
G298 (kcal/mol) = -33.77
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(298); CF2CF2(61), S(298); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_ROR H2O(2)+CF2CF2(61)=S(298) 1.144180e+03 2.818 55.400
635. OH(6) + C2HF4(69) H2O(2) + CF2CF2(61) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+6.9+7.0
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 151 C2HF4 + HO <=> C2F4 + H2O in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R] family: Disproportionation""")
H298 (kcal/mol) = -67.21
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -64.72
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C2HF4(69), CF2CF2(61); ! Matched reaction 151 C2HF4 + HO <=> C2F4 + H2O in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN- ! R_Ext-1CN-R_Ext-2R!H-R] ! family: Disproportionation OH(6)+C2HF4(69)=H2O(2)+CF2CF2(61) 2.200000e+13 0.000 3.000
636. CF2(43) + C4F8(246) C5F10(253) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-8.2-2.9+0.9
Arrhenius(A=(5.36376e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -45.07
G298 (kcal/mol) = -62.72
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F10(253); C4F8(246), C5F10(253); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C4F8(246)=C5F10(253) 5.363760e-93 30.038 0.000
637. F(37) + C5F9(299) C5F10(253) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -43.72
G298 (kcal/mol) = -100.73
! Template reaction: R_Recombination ! Flux pairs: C5F9(299), C5F10(253); F(37), C5F10(253); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5F9(299)=C5F10(253) 1.719050e+16 -0.967 0.000
638. F2(78) + C5F8(300) C5F10(253) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = -126.21
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(300), C5F10(253); F2(78), C5F10(253); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F8(300)=C5F10(253) 1.186544e+02 2.636 0.000
639. OH(6) + HO2S(301) O2S(241) + H2O(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -103.81
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -103.04
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); HO2S(301), O2S(241); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+HO2S(301)=O2S(241)+H2O(2) 1.088930e+09 1.298 0.000
640. OH(6) + HO2S(239) O2S(241) + H2O(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.2+7.4
Arrhenius(A=(367.482,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl""")
H298 (kcal/mol) = -79.91
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -77.81
! Template reaction: Disproportionation ! Flux pairs: HO2S(239), O2S(241); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl OH(6)+HO2S(239)=O2S(241)+H2O(2) 3.674820e+08 1.465 0.000
642. CF2(43) + S(238) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(197); S(238), S(197); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(238)=S(197) 6.683730e-01 3.599 83.460 DUPLICATE
643. S(260) + S(302) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.5+6.4+5.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(131.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(197); S(260), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+S(302)=S(197) 1.051407e+60 -13.541 31.486
644. S(137) + S(273) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+2.3+3.6+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.82
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -54.28
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(197); S(273), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+S(273)=S(197) 1.051407e+60 -13.541 51.013
645. S(303) + S(135) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+2.2+3.6+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -53.93
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(197); S(303), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(303)+S(135)=S(197) 1.051407e+60 -13.541 51.047
646. S(134) + S(304) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.665,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.12
S298 (cal/mol*K) = -40.68
G298 (kcal/mol) = -56.00
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(197); S(134), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+S(304)=S(197) 1.051407e+60 -13.541 50.111
647. CF2(43) + S(238) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(197); S(238), S(197); ! Estimated from node Root CF2(43)+S(238)=S(197) 3.504690e+59 -13.541 56.880 DUPLICATE
648. FHO3S(261) + S(305) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-1.6+0.8+1.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(278.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(305), S(197); FHO3S(261), S(197); ! Estimated from node Root FHO3S(261)+S(305)=S(197) 3.504690e+59 -13.541 66.575
649. S(306) + S(131) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+2.4+3.6+3.7
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(206.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(197); S(306), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+S(131)=S(197) 7.009380e+59 -13.541 49.434
650. S(307) + S(130) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.21
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -60.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(197); S(130), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+S(130)=S(197) 1.051407e+60 -13.541 48.528
651. CHF(40) + S(308) S(197) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.5-0.6+0.9
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(131.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(197); S(308), S(197); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(308)=S(197) 2.125530e-01 3.341 31.320
652. S(309) S(197) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(309), S(197); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(309)=S(197) 5.847000e+11 0.486 5.464
653. S(310) S(197) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+9.5+9.7+9.7
Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad_NDe;XH_Rrad] for rate rule [R6radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -237.56
S298 (cal/mol*K) = 12.23
G298 (kcal/mol) = -241.20
! Template reaction: Intra_Disproportionation ! Flux pairs: S(310), S(197); ! Estimated using template [R6;Y_rad_NDe;XH_Rrad] for rate rule [R6radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(310)=S(197) 3.210000e+09 0.137 2.000
654. S(311) S(197) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+9.8+10.0+10.0
Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R7;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad_NDe;XH_Rrad_NDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -127.85
S298 (cal/mol*K) = -44.69
G298 (kcal/mol) = -114.53
! Template reaction: Intra_Disproportionation ! Flux pairs: S(311), S(197); ! Estimated using template [R7;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad_NDe;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(311)=S(197) 6.420000e+09 0.137 2.000
655. S(312) S(197) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+8.4+8.9+9.1
Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -244.90
S298 (cal/mol*K) = 16.65
G298 (kcal/mol) = -249.86
! Template reaction: Intra_Disproportionation ! Flux pairs: S(312), S(197); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(312)=S(197) 2.126104e+09 0.137 5.969
656. OH(6) + S(313) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: S(313), S(197); OH(6), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(313)=S(197) 1.570000e+13 0.000 0.000
658. F(37) + S(315) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(34.5054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(315), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(315)=S(197) 1.000000e+12 0.000 8.247
659. F(37) + S(316) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(316), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(316)=S(197) 1.000000e+12 0.000 1.025
660. F(37) + S(317) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(317), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(317)=S(197) 1.000000e+12 0.000 1.025
661. F(37) + S(318) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.79143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(318), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(318)=S(197) 1.000000e+12 0.000 0.428
662. F(37) + S(319) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(319), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(319)=S(197) 1.528870e+16 -0.421 0.000
663. H(3) + S(320) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: S(320), S(197); H(3), S(197); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(320)=S(197) 6.217290e+12 0.360 0.000
664. OH(6) + S(321) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(197); S(321), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(321)=S(197) 7.700000e+13 0.000 0.000
665. H(3) + S(322) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(197); S(322), S(197); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(322)=S(197) 2.210370e+12 0.350 0.000
666. S(150) + S(323) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -2.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.56
S298 (cal/mol*K) = -44.94
G298 (kcal/mol) = -71.17
! Template reaction: R_Recombination ! Flux pairs: S(323), S(197); S(150), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.4 to 0.0 kJ/mol. S(150)+S(323)=S(197) 2.631310e-05 4.712 0.000
667. S(162) + S(324) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.70
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = -79.62
! Template reaction: R_Recombination ! Flux pairs: S(324), S(197); S(162), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. S(162)+S(324)=S(197) 2.631310e-05 4.712 0.000
668. S(325) + S(148) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -8.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -47.12
G298 (kcal/mol) = -75.38
! Template reaction: R_Recombination ! Flux pairs: S(325), S(197); S(148), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.4 to 0.0 kJ/mol. S(325)+S(148)=S(197) 2.631310e-05 4.712 0.000
669. CH2FO(326) + S(144) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(197); S(144), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+S(144)=S(197) 2.631310e-05 4.712 0.000
670. H(3) + S(327) S(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(327), S(197); H(3), S(197); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(327)=S(197) 1.000000e+13 0.000 0.000
671. S(197) S(328) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(197), S(328); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(197)=S(328) 2.000000e+13 0.000 71.463
672. OF(330) + S(329) S(197) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(329), S(197); OF(330), S(197); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(329)=S(197) 2.860451e+02 2.818 55.400
673. CHFCF2(55) + S(331) S(197) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(197); S(331), S(197); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(331)=S(197) 1.790000e-05 3.970 78.700
674. S(332) S(197) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(332), S(197); ! Estimated from node F S(332)=S(197) 8.889520e+10 0.725 49.724
675. S(333) S(197) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(333), S(197); ! Estimated from node Root S(333)=S(197) 4.627090e+20 -1.976 37.958
676. HF(38) + S(334) S(197) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(334), S(197); HF(38), S(197); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(334)=S(197) 1.091560e+05 1.865 35.280
677. F2(78) + S(335) S(197) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.35378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -113.10
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(335), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(335)=S(197) 1.186544e+02 2.636 1.758
678. F2(78) + S(336) S(197) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(336), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(336)=S(197) 1.186544e+02 2.636 9.573
679. F2(78) + S(337) S(197) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.96823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(337), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(337)=S(197) 1.186544e+02 2.636 1.665
680. F2(78) + S(338) S(197) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(338), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(338)=S(197) 1.186544e+02 2.636 1.700
681. HF(38) + S(339) S(197) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.8-2.2-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(339), S(197); HF(38), S(197); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(339)=S(197) 4.141110e+06 1.297 47.286
683. OH(6) + S(340) H2O(2) + S(197) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(340), S(197); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(340)=H2O(2)+S(197) 1.088930e+09 1.298 0.000
684. OH(6) + S(341) H2O(2) + S(197) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(341), S(197); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(341)=H2O(2)+S(197) 7.349640e+08 1.465 0.000
685. CF2(43) + S(324) S(314) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.8-7.1-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(314); S(324), S(314); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(324)=S(314) 4.455820e-01 3.599 83.460 DUPLICATE
686. C2F5(153) + S(304) S(314) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+2.3+3.6+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.009,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -54.46
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(314); C2F5(153), S(314); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(304)=S(314) 1.051407e+60 -13.541 50.671
687. S(307) + C3F7(147) S(314) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.37
S298 (cal/mol*K) = -41.34
G298 (kcal/mol) = -55.05
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(314); C3F7(147), S(314); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+C3F7(147)=S(314) 1.051407e+60 -13.541 50.404
688. CHF(40) + S(342) S(314) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.5-0.6+0.9
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(131.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(314); S(342), S(314); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(342)=S(314) 2.125530e-01 3.341 31.320
689. F(37) + S(343) S(314) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(343), S(314); F(37), S(314); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(343)=S(314) 1.575000e+13 0.000 12.911
690. CF2CF2(61) + S(323) S(314) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.2+3.8+4.3
Arrhenius(A=(6.00392e-07,'m^3/(mol*s)'), n=3.22539, Ea=(5.80041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -34.27
S298 (cal/mol*K) = -34.43
G298 (kcal/mol) = -24.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(314); S(323), S(314); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(323)=S(314) 6.003920e-01 3.225 1.386
691. F(37) + S(344) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(344), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.9 to 0.0 kJ/mol. F(37)+S(344)=S(314) 2.631310e-05 4.712 0.000
692. F(37) + S(345) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -24.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(345), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(345)=S(314) 2.631310e-05 4.712 0.000
693. F(37) + S(346) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24
! Template reaction: R_Recombination ! Flux pairs: S(346), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(346)=S(314) 2.631310e-05 4.712 0.000
694. F(37) + S(347) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(347), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.5 to 0.0 kJ/mol. F(37)+S(347)=S(314) 2.631310e-05 4.712 0.000
695. OH(6) + C5HF9(348) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(314); C5HF9(348), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+C5HF9(348)=S(314) 7.700000e+13 0.000 0.000
696. H(3) + S(349) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(314); S(349), S(314); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(349)=S(314) 2.210370e+12 0.350 0.000
697. S(325) + C3F6(163) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -1.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.93
S298 (cal/mol*K) = -46.97
G298 (kcal/mol) = -69.94
! Template reaction: R_Recombination ! Flux pairs: S(325), S(314); C3F6(163), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -1.6 to 0.0 kJ/mol. S(325)+C3F6(163)=S(314) 5.262620e-05 4.712 0.000
698. C2F4(164) + S(323) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.8+4.6+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(1.67376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -81.40
S298 (cal/mol*K) = -44.89
G298 (kcal/mol) = -68.02
! Template reaction: R_Recombination ! Flux pairs: S(323), S(314); C2F4(164), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(323)=S(314) 5.262620e-05 4.712 0.400
699. CH2FO(326) + C4F8(157) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -4.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -44.54
G298 (kcal/mol) = -72.61
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(314); C4F8(157), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.0 to 0.0 kJ/mol. CH2FO(326)+C4F8(157)=S(314) 5.262620e-05 4.712 0.000
700. H(3) + S(350) S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(350), S(314); H(3), S(314); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(350)=S(314) 1.000000e+13 0.000 0.000
701. S(314) S(351) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(314), S(351); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(314)=S(351) 2.000000e+13 0.000 71.463
702. OF(330) + C5HF8(352) S(314) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C5HF8(352), S(314); OF(330), S(314); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+C5HF8(352)=S(314) 2.860451e+02 2.818 55.400
703. CHFCF2(55) + S(353) S(314) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -39.51
G298 (kcal/mol) = -9.60
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(314); S(353), S(314); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(353)=S(314) 1.790000e-05 3.970 78.700
704. F(37) + S(354) S(314) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(314); S(354), S(314); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(354)=S(314) 1.000000e+13 0.000 0.000
705. CF2(168) + S(324) S(314) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14
! Template reaction: Birad_R_Recombination ! Flux pairs: S(324), S(314); CF2(168), S(314); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(324)=S(314) 2.044948e+12 0.382 -0.415
706. HF(38) + S(355) S(314) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(355), S(314); HF(38), S(314); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(355)=S(314) 1.091560e+05 1.865 35.280
707. F2(78) + S(356) S(314) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.89458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.71
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -114.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(356), S(314); F2(78), S(314); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(356)=S(314) 1.186544e+02 2.636 1.648
708. F2(78) + S(357) S(314) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(10.0765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -116.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -105.95
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(357), S(314); F2(78), S(314); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(357)=S(314) 1.186544e+02 2.636 2.408
709. F2(78) + S(358) S(314) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(358), S(314); F2(78), S(314); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(358)=S(314) 1.186544e+02 2.636 1.700
710. HF(38) + S(359) S(314) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.8-2.2-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(359), S(314); HF(38), S(314); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(359)=S(314) 4.141110e+06 1.297 47.286
712. F(37) + S(305) S(314) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(314); S(305), S(314); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(305)=S(314) 5.185060e+11 0.472 0.000
713. CF2(43) + S(324) S(314) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: halocarbene_recombination ! Flux pairs: S(324), S(314); CF2(43), S(314); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(324)=S(314) 7.867230e+08 1.250 0.000 DUPLICATE
716. S(314) S(362) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+0.9+5.0+7.1
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(188.167,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -19.90
! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(362); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(314)=S(362) 1.861606e-02 4.168 44.973
717. S(314) S(363) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8-0.1+4.4+6.8
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(216.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -12.90
! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(363); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(314)=S(363) 7.266320e-03 4.430 51.645
718. S(314) S(364) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(364); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(314)=S(364) 2.015260e+12 0.188 35.865
719. S(314) S(365) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+1.7+4.9+6.5
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(171.422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -13.36
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -13.29
! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(365); ! Estimated from node R5nF S(314)=S(365) 1.648530e+07 1.153 40.971
720. OH(6) + S(366) H2O(2) + S(314) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.9+7.3
Arrhenius(A=(0.000108079,'m^3/(mol*s)'), n=3.43515, Ea=(1.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br""")
H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(366), S(314); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(366)=H2O(2)+S(314) 1.080790e+02 3.435 0.242
721. CF2(43) + S(367) S(360) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.8-7.1-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(360); S(367), S(360); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(367)=S(360) 4.455820e-01 3.599 83.460 DUPLICATE
722. S(369) + C3HF5(368) S(360) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+2.3+3.6+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -38.46
G298 (kcal/mol) = -54.88
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(360); S(369), S(360); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(369)+C3HF5(368)=S(360) 1.051407e+60 -13.541 50.808
723. C2HF3(370) + S(371) S(360) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+2.8+4.0+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.37
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -60.70
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(360); S(371), S(360); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(371)=S(360) 1.051407e+60 -13.541 48.468
724. CF2(43) + S(367) S(360) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.322,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(360); S(367), S(360); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(367)=S(360) 6.680180e-05 4.730 32.582 DUPLICATE
725. CHF(40) + S(372) S(360) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.5-0.0+1.8
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(360); S(372), S(360); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(372)=S(360) 1.488495e+01 3.306 39.082
726. H(3) + S(373) S(360) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.6+5.8+6.5
Arrhenius(A=(18.3,'m^3/(mol*s)'), n=1.99, Ea=(50.1788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_2CS->C_Ext-2C-R_Ext-2C-R_Ext-4R!H-R_N-Sp-6R!H=4R!H',), comment="""Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_2CS->C_Ext-2C-R_Ext-2C-R_Ext-4R!H-R_N-Sp-6R!H=4R!H""")
H298 (kcal/mol) = -22.11
S298 (cal/mol*K) = -20.74
G298 (kcal/mol) = -15.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(373), S(360); H(3), S(360); ! Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_2CS->C_Ext-2C-R_Ext-2C-R_Ext-4R!H-R_N-Sp-6R!H=4R!H H(3)+S(373)=S(360) 1.830000e+07 1.990 11.993
727. F(37) + S(374) S(360) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(53.6989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = -24.67
G298 (kcal/mol) = -45.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(374), S(360); F(37), S(360); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(374)=S(360) 1.575000e+13 0.000 12.834
728. S(375) + C3HF6(376) S(360) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+2.9+3.5+4.0
Arrhenius(A=(3.00196e-07,'m^3/(mol*s)'), n=3.22539, Ea=(5.63972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R""")
H298 (kcal/mol) = -34.55
S298 (cal/mol*K) = -39.25
G298 (kcal/mol) = -22.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(375), S(360); C3HF6(376), S(360); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R S(375)+C3HF6(376)=S(360) 3.001960e-01 3.225 1.348
729. F(37) + S(377) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -24.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(377), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(377)=S(360) 2.631310e-05 4.712 0.000
730. F(37) + S(378) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: S(378), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.6 to 0.0 kJ/mol. F(37)+S(378)=S(360) 2.631310e-05 4.712 0.000
731. F(37) + S(379) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -98.12
! Template reaction: R_Recombination ! Flux pairs: S(379), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.0 to 0.0 kJ/mol. F(37)+S(379)=S(360) 2.631310e-05 4.712 0.000
732. F(37) + S(380) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -32.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(380), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+S(380)=S(360) 2.631310e-05 4.712 0.000
733. H(3) + S(381) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(360); S(381), S(360); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(381)=S(360) 2.210370e+12 0.350 0.000
734. C2HF4(69) + S(382) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -1.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.01
S298 (cal/mol*K) = -48.17
G298 (kcal/mol) = -69.65
! Template reaction: R_Recombination ! Flux pairs: S(382), S(360); C2HF4(69), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -1.7 to 0.0 kJ/mol. C2HF4(69)+S(382)=S(360) 2.631310e-05 4.712 0.000
735. S(383) + C3HF6(376) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -2.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.23
S298 (cal/mol*K) = -45.64
G298 (kcal/mol) = -70.63
! Template reaction: R_Recombination ! Flux pairs: S(383), S(360); C3HF6(376), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.0 to 0.0 kJ/mol. S(383)+C3HF6(376)=S(360) 2.631310e-05 4.712 0.000
736. CHF2(82) + S(384) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -5.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54
! Template reaction: R_Recombination ! Flux pairs: S(384), S(360); CHF2(82), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.8 to 0.0 kJ/mol. CHF2(82)+S(384)=S(360) 2.631310e-05 4.712 0.000
737. H(3) + S(350) S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -1.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75
! Template reaction: R_Recombination ! Flux pairs: S(350), S(360); H(3), S(360); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(350)=S(360) 1.000000e+13 0.000 0.000
738. S(360) S(385) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+4.0+7.0+8.5
Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")
H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -3.50
! Template reaction: 1,2_shiftC ! Flux pairs: S(360), S(385); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(360)=S(385) 1.330000e+08 1.360 37.600
739. F(37) + S(386) S(360) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -131.49
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -122.98
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(360); S(386), S(360); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(386)=S(360) 1.000000e+13 0.000 0.000
740. OH(6) + C5HF9(387) S(360) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(43772.1,'m^3/(mol*s)'), n=0.920148, Ea=(-2.95992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -97.17
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -88.17
! Template reaction: Birad_R_Recombination ! Flux pairs: OH(6), S(360); C5HF9(387), S(360); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination OH(6)+C5HF9(387)=S(360) 4.377214e+10 0.920 -0.707
741. CHFO(388) + C4HF8(252) S(360) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -37.37
G298 (kcal/mol) = -92.02
! Template reaction: Birad_R_Recombination ! Flux pairs: C4HF8(252), S(360); CHFO(388), S(360); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CHFO(388)+C4HF8(252)=S(360) 2.044948e+12 0.382 -0.415
742. F2(78) + S(389) S(360) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.7+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.23295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -128.01
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -117.11
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(389), S(360); F2(78), S(360); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(389)=S(360) 1.186544e+02 2.636 1.490
743. F2(78) + S(390) S(360) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.0+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(11.977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -102.36
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(390), S(360); F2(78), S(360); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(390)=S(360) 1.186544e+02 2.636 2.863
744. F2(78) + S(391) S(360) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(391), S(360); F2(78), S(360); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(391)=S(360) 1.186544e+02 2.636 1.583
745. HF(38) + S(392) S(360) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.7-2.0-0.2
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(392), S(360); HF(38), S(360); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(392)=S(360) 4.141110e+06 1.297 46.523
746. OH(6) + C5HF9(393) S(360) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.1
Arrhenius(A=(37018.9,'m^3/(mol*s)'), n=0.7539, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C""")
H298 (kcal/mol) = -95.46
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -85.80
! Template reaction: halocarbene_recombination ! Flux pairs: OH(6), S(360); C5HF9(393), S(360); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C OH(6)+C5HF9(393)=S(360) 3.701890e+10 0.754 0.000
747. CHFO(394) + C4HF8(252) S(360) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -60.03
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = -55.87
! Template reaction: halocarbene_recombination ! Flux pairs: C4HF8(252), S(360); CHFO(394), S(360); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CHFO(394)+C4HF8(252)=S(360) 7.867230e+08 1.250 0.000
749. S(360) S(395) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+0.4+4.6+6.9
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(198.255,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -14.48
! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(395); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(360)=S(395) 1.861606e-02 4.168 47.384
750. S(360) S(396) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.5+4.1+6.6
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(224.031,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -8.95
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -8.98
! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(396); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(360)=S(396) 7.266320e-03 4.430 53.545
751. S(360) S(397) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.4+7.2+8.7
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(162.798,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.48
! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(397); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(360)=S(397) 2.015260e+12 0.188 38.910
752. S(360) S(398) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+0.8+4.4+6.3
Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(194.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -1.39
! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(398); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(360)=S(398) 3.297060e+07 1.153 46.396
753. OH(6) + S(366) H2O(2) + S(360) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.3+5.5+5.5
Arrhenius(A=(9.77195e+12,'m^3/(mol*s)'), n=-2.00721, Ea=(31.7257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.8199953006318086, var=26.716084822081505, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R""")
H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -21.87
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(366), S(360); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R OH(6)+S(366)=H2O(2)+S(360) 9.771950e+18 -2.007 7.583
754. CF2(43) + S(154) S(191) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-14.1-7.4-3.9
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(191); S(154), S(191); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(154)=S(191) 2.227910e-01 3.599 83.460 DUPLICATE
755. S(137) + C3F6(190) S(191) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+2.5+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.17
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = -55.97
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(191); C3F6(190), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C3F6(190)=S(191) 1.051407e+60 -13.541 50.094
756. S(260) + C4F6(399) S(191) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+6.6+6.5+5.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(130.578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -122.53
S298 (cal/mol*K) = -14.35
G298 (kcal/mol) = -118.25
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), S(191); S(260), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C4F6(399)=S(191) 1.051407e+60 -13.541 31.209
757. CF2(43) + S(154) S(191) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+0.8+2.6+2.9
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(191); S(154), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(154)=S(191) 7.009380e+59 -13.541 56.880 DUPLICATE
758. FHO3S(261) + C5F8(400) S(191) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-1.6+0.8+1.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(278.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(400), S(191); FHO3S(261), S(191); ! Estimated from node Root FHO3S(261)+C5F8(400)=S(191) 3.504690e+59 -13.541 66.575
759. CF2CF2(61) + S(135) S(191) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+3.8+4.7+4.6
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(185.357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -83.50
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -71.62
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(191); CF2CF2(61), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+S(135)=S(191) 1.401876e+60 -13.541 44.301
760. S(134) + C3F4(270) S(191) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+2.3+3.6+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.19
S298 (cal/mol*K) = -37.86
G298 (kcal/mol) = -54.91
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), S(191); S(134), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+C3F4(270)=S(191) 1.051407e+60 -13.541 50.867
761. S(401) S(191) 1,4_Cyclic_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R7JJ] Euclidian distance = 1.0 family: 1,4_Cyclic_birad_scission""")
H298 (kcal/mol) = -92.69
S298 (cal/mol*K) = -23.92
G298 (kcal/mol) = -85.56
! Template reaction: 1,4_Cyclic_birad_scission ! Flux pairs: S(401), S(191); ! Estimated using template [RJJ] for rate rule [R7JJ] ! Euclidian distance = 1.0 ! family: 1,4_Cyclic_birad_scission S(401)=S(191) 1.000000e+13 0.000 0.000
762. S(402) S(191) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(402), S(191); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(402)=S(191) 5.847000e+11 0.486 5.464
763. S(403) S(191) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+8.9+9.4+9.6
Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -32.65
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -30.17
! Template reaction: Intra_Disproportionation ! Flux pairs: S(403), S(191); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(403)=S(191) 6.378313e+09 0.137 5.969
764. S(404) S(191) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+8.9+9.4+9.6
Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -30.69
S298 (cal/mol*K) = -10.22
G298 (kcal/mol) = -27.64
! Template reaction: Intra_Disproportionation ! Flux pairs: S(404), S(191); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(404)=S(191) 6.378313e+09 0.137 5.969
765. OH(6) + S(405) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(191); S(405), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(405)=S(191) 1.570000e+13 0.000 0.000
767. F(37) + S(406) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(34.5054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(406), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(406)=S(191) 1.000000e+12 0.000 8.247
768. F(37) + S(407) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.34802,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -108.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -97.40
! Template reaction: R_Recombination ! Flux pairs: S(407), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(407)=S(191) 1.000000e+12 0.000 0.561
769. F(37) + S(220) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.7+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(7.66393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27
! Template reaction: R_Recombination ! Flux pairs: S(220), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(220)=S(191) 1.000000e+12 0.000 1.832
770. F(37) + S(408) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08
! Template reaction: R_Recombination ! Flux pairs: S(408), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(408)=S(191) 1.528870e+16 -0.421 0.000
771. F(37) + S(409) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83
! Template reaction: R_Recombination ! Flux pairs: S(409), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(409)=S(191) 1.000000e+12 0.000 0.000
772. H(3) + S(410) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(191); S(410), S(191); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(410)=S(191) 6.217290e+12 0.360 0.000
773. S(162) + C4F7(183) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.03
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = -79.68
! Template reaction: R_Recombination ! Flux pairs: S(162), S(191); C4F7(183), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.7 to 0.0 kJ/mol. S(162)+C4F7(183)=S(191) 2.631310e-05 4.712 0.000
774. S(150) + C3F5(228) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -0.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.40
S298 (cal/mol*K) = -46.63
G298 (kcal/mol) = -69.50
! Template reaction: R_Recombination ! Flux pairs: S(150), S(191); C3F5(228), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.9 to 0.0 kJ/mol. S(150)+C3F5(228)=S(191) 5.262620e-05 4.712 0.000
775. C2F3(297) + S(148) S(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -28.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -107.14
S298 (cal/mol*K) = -46.33
G298 (kcal/mol) = -93.33
! Template reaction: R_Recombination ! Flux pairs: S(148), S(191); C2F3(297), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.6 to 0.0 kJ/mol. C2F3(297)+S(148)=S(191) 2.631310e-05 4.712 0.000
776. S(411) S(191) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+7.0+9.2+10.3
Arrhenius(A=(5.73099e+10,'s^-1'), n=0.827, Ea=(120.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(411), S(191); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 S(411)=S(191) 5.730990e+10 0.827 28.732
777. S(412) S(191) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(412), S(191); ! Estimated from node F S(412)=S(191) 8.889520e+10 0.725 49.724
778. S(413) S(191) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(413), S(191); ! Estimated from node Root S(413)=S(191) 4.627090e+20 -1.976 37.958
779. S(191) S(269) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-0.7+4.2+6.7
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(278.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(191), S(269); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(191)=S(269) 7.459320e+11 0.639 66.510
780. F2(78) + S(414) S(191) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+1.9+3.1+3.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(39.2139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -70.32
S298 (cal/mol*K) = -67.11
G298 (kcal/mol) = -50.32
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(414), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(414)=S(191) 1.186544e+02 2.636 9.372
781. F2(78) + S(415) S(191) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.24093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -113.99
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(415), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(415)=S(191) 1.186544e+02 2.636 1.731
782. F2(78) + S(416) S(191) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.16583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(416), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(416)=S(191) 1.186544e+02 2.636 1.235
783. F2(78) + S(417) S(191) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(417), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(417)=S(191) 1.186544e+02 2.636 0.000
784. CF2(43) + S(131) S(191) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for CF Exact match found for rate rule [CF] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48
! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), S(191); S(131), S(191); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(131)=S(191) 3.100000e+24 -3.800 2.830
785. OH(6) + S(418) H2O(2) + S(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(418), S(191); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(418)=H2O(2)+S(191) 1.088930e+09 1.298 0.000
786. OH(6) + S(419) H2O(2) + S(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(419), S(191); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(419)=H2O(2)+S(191) 7.349640e+08 1.465 0.000
787. OH(6) + S(420) H2O(2) + S(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.0836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28
! Template reaction: Disproportionation ! Flux pairs: S(420), S(191); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(420)=H2O(2)+S(191) 2.200000e+13 0.000 2.410
788. OH(6) + S(421) H2O(2) + S(191) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(11.1392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: S(421), S(191); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(421)=H2O(2)+S(191) 2.200000e+13 0.000 2.662
789. H2O(2) + S(191) S(422) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(422); S(191), S(422); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(191)=S(422) 5.720901e+02 2.818 55.400
790. H2O(2) + S(191) S(328) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(328); S(191), S(328); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(191)=S(328) 5.720901e+02 2.818 55.400
791. CF2(43) + C4F7(183) C5F9(254) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+0.5+2.3+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.67
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -39.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(254); C4F7(183), C5F9(254); ! Estimated from node Root CF2(43)+C4F7(183)=C5F9(254) 3.504690e+59 -13.541 56.741 DUPLICATE
792. C2F5(153) + C3F4(270) C5F9(254) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+2.2+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(215.191,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.76
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -53.37
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C5F9(254); C2F5(153), C5F9(254); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C3F4(270)=C5F9(254) 1.051407e+60 -13.541 51.432
793. F(37) + C5F8(423) C5F9(254) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.7+5.7+6.1
Arrhenius(A=(3.15e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(52.9838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = -26.78
G298 (kcal/mol) = -45.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(423), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F ! Multiplied by reaction path degeneracy 2.0 F(37)+C5F8(423)=C5F9(254) 3.150000e+13 0.000 12.663
794. CF2CF2(61) + C3F5(228) C5F9(254) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.3+4.0+4.5
Arrhenius(A=(4.08988e-06,'m^3/(mol*s)'), n=3.07967, Ea=(11.3034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7340384221107014, var=0.9914550480851396, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R_Sp-5R!H=4R!H_Ext-2R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R_Sp-5R!H=4R!H_Ext-2R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -33.10
S298 (cal/mol*K) = -36.12
G298 (kcal/mol) = -22.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C5F9(254); C3F5(228), C5F9(254); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R_Sp-5R!H=4R!H_Ext-2R!H-R ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C3F5(228)=C5F9(254) 4.089880e+00 3.080 2.702
795. F(37) + C5F8(424) C5F9(254) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -29.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -108.29
S298 (cal/mol*K) = -38.74
G298 (kcal/mol) = -96.75
! Template reaction: R_Recombination ! Flux pairs: C5F8(424), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.8 to 0.0 kJ/mol. F(37)+C5F8(424)=C5F9(254) 2.631310e-05 4.712 0.000
796. F(37) + C5F8(255) C5F9(254) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -16.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27
! Template reaction: R_Recombination ! Flux pairs: C5F8(255), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -16.6 to 0.0 kJ/mol. F(37)+C5F8(255)=C5F9(254) 2.631310e-05 4.712 0.000
797. F(37) + C5F8(425) C5F9(254) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -40.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08
! Template reaction: R_Recombination ! Flux pairs: C5F8(425), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -40.3 to 0.0 kJ/mol. F(37)+C5F8(425)=C5F9(254) 2.631310e-05 4.712 0.000
798. F(37) + C5F8(426) C5F9(254) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -46.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83
! Template reaction: R_Recombination ! Flux pairs: C5F8(426), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -46.4 to 0.0 kJ/mol. F(37)+C5F8(426)=C5F9(254) 2.631310e-05 4.712 0.000
799. C2F4(164) + C3F5(228) C5F9(254) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.0+4.9+5.5
Arrhenius(A=(1.05252e-10,'m^3/(mol*s)'), n=4.71246, Ea=(3.19171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -80.23
S298 (cal/mol*K) = -46.58
G298 (kcal/mol) = -66.35
! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C5F9(254); C2F4(164), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C2F4(164)+C3F5(228)=C5F9(254) 1.052524e-04 4.712 0.763
800. C2F3(297) + C3F6(163) C5F9(254) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -22.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -101.65
S298 (cal/mol*K) = -46.18
G298 (kcal/mol) = -87.89
! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C5F9(254); C3F6(163), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -22.6 to 0.0 kJ/mol. C2F3(297)+C3F6(163)=C5F9(254) 5.262620e-05 4.712 0.000
801. C5F9(254) C5F9(276) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-0.8+4.2+6.7
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(278.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.74
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = -14.48
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C5F9(254), C5F9(276); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F9(254)=C5F9(276) 7.459320e+11 0.639 66.626
802. F(37) + C5F8(427) C5F9(254) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(254); C5F8(427), C5F9(254); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(427)=C5F9(254) 1.000000e+13 0.000 0.000
803. CF2(168) + C4F7(183) C5F9(254) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.42
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -96.20
! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(183), C5F9(254); CF2(168), C5F9(254); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4F7(183)=C5F9(254) 2.044948e+12 0.382 -0.415
804. C5F9(254) C5F9(299) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+6.9+8.3+9.0
Arrhenius(A=(3.74093e+09,'s^-1'), n=0.423881, Ea=(74.6273,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -35.54
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C5F9(254), C5F9(299); ! Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C5F9(254)=C5F9(299) 3.740934e+09 0.424 17.836
806. F2(78) + C5F7(429) C5F9(254) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.9+4.5+4.9
Arrhenius(A=(0.000237309,'m^3/(mol*s)'), n=2.63647, Ea=(8.27809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -121.33
S298 (cal/mol*K) = -34.87
G298 (kcal/mol) = -110.93
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(429), C5F9(254); F2(78), C5F9(254); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C5F7(429)=C5F9(254) 2.373088e+02 2.636 1.979
807. F2(78) + C5F7(430) C5F9(254) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.1051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.32
S298 (cal/mol*K) = -37.99
G298 (kcal/mol) = -121.00
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(430), C5F9(254); F2(78), C5F9(254); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(430)=C5F9(254) 1.186544e+02 2.636 1.220
808. F2(78) + C5F7(431) C5F9(254) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(431), C5F9(254); F2(78), C5F9(254); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(431)=C5F9(254) 1.186544e+02 2.636 0.000
809. F(37) + C5F8(400) C5F9(254) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(254); C5F8(400), C5F9(254); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(400)=C5F9(254) 5.185060e+11 0.472 0.000
810. CF2(43) + C4F7(183) C5F9(254) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -51.67
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -39.45
! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(183), C5F9(254); CF2(43), C5F9(254); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4F7(183)=C5F9(254) 7.867230e+08 1.250 0.000 DUPLICATE
811. C5F9(254) C5F9(277) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+1.7+5.4+7.5
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(174.606,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -27.31
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -26.03
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(254), C5F9(277); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C5F9(254)=C5F9(277) 1.861606e-02 4.168 41.732
812. C5F9(254) C5F9(432) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+4.7+7.4+8.8
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(156.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -12.70
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -12.55
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(254), C5F9(432); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C5F9(254)=C5F9(432) 2.015260e+12 0.188 37.478
813. C5F9(254) C5F9(433) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-1.3+3.5+6.1
Arrhenius(A=(0.00363316,'s^-1'), n=4.43046, Ea=(233.052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R""")
H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -4.69
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(254), C5F9(433); ! Estimated from node R4F_Ext-3R!H-R C5F9(254)=C5F9(433) 3.633160e-03 4.430 55.701
814. C5F9(434) C5F9(254) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.0+4.6+6.4
Arrhenius(A=(4.94559e+07,'s^-1'), n=1.15307, Ea=(193.812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -2.12
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = -3.07
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(434), C5F9(254); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 3.0 C5F9(434)=C5F9(254) 4.945590e+07 1.153 46.322
815. OH(6) + C5HF9(435) H2O(2) + C5F9(254) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.0836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C5HF9(435), C5F9(254); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(435)=H2O(2)+C5F9(254) 2.200000e+13 0.000 2.410
816. OH(6) + C5HF9(436) H2O(2) + C5F9(254) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(11.1392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: C5HF9(436), C5F9(254); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(436)=H2O(2)+C5F9(254) 2.200000e+13 0.000 2.662
817. OH(6) + C5HF9(437) H2O(2) + C5F9(254) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.9+7.3
Arrhenius(A=(0.000108079,'m^3/(mol*s)'), n=3.43515, Ea=(1.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br""")
H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); C5HF9(437), C5F9(254); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+C5HF9(437)=H2O(2)+C5F9(254) 1.080790e+02 3.435 0.242
818. H2O(2) + C5F9(254) S(438) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(438); C5F9(254), S(438); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(254)=S(438) 5.720901e+02 2.818 55.400
819. H2O(2) + C5F9(254) S(351) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(351); C5F9(254), S(351); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(254)=S(351) 5.720901e+02 2.818 55.400
820. CF2(43) + C4F7(439) C5F9(428) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-8.3-3.0+0.8
Arrhenius(A=(4.02282e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -83.55
S298 (cal/mol*K) = -43.09
G298 (kcal/mol) = -70.71
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(428); C4F7(439), C5F9(428); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4F7(439)=C5F9(428) 4.022820e-93 30.038 0.000
821. F(37) + C5F8(440) C5F9(428) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.3+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.8343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = -22.54
G298 (kcal/mol) = -45.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(440), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(440)=C5F9(428) 1.575000e+13 0.000 13.106
822. F(37) + C5F8(441) C5F9(428) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -90.33
! Template reaction: R_Recombination ! Flux pairs: C5F8(441), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(441)=C5F9(428) 1.178850e+16 -0.943 0.000
823. F(37) + C5F8(442) C5F9(428) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29
! Template reaction: R_Recombination ! Flux pairs: C5F8(442), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(442)=C5F9(428) 1.178850e+16 -0.943 0.000
824. F(37) + C5F8(443) C5F9(428) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86
! Template reaction: R_Recombination ! Flux pairs: C5F8(443), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(443)=C5F9(428) 1.178850e+16 -0.943 0.000
825. C5F9(428) C5F9(299) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.3+7.3+8.8
Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -3.70
G298 (kcal/mol) = -20.58
! Template reaction: 1,2_shiftC ! Flux pairs: C5F9(428), C5F9(299); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C5F9(428)=C5F9(299) 2.660000e+08 1.360 37.600
826. F(37) + C5F8(444) C5F9(428) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.78
S298 (cal/mol*K) = -29.12
G298 (kcal/mol) = -100.10
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(428); C5F8(444), C5F9(428); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(444)=C5F9(428) 1.000000e+13 0.000 0.000
827. CF2(168) + C4F7(445) C5F9(428) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -112.30
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -100.64
! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(445), C5F9(428); CF2(168), C5F9(428); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4F7(445)=C5F9(428) 2.044948e+12 0.382 -0.415
828. F2(78) + C5F7(446) C5F9(428) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.74303,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -117.17
S298 (cal/mol*K) = -32.63
G298 (kcal/mol) = -107.45
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(446), C5F9(428); F2(78), C5F9(428); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(446)=C5F9(428) 1.186544e+02 2.636 2.329
829. F2(78) + C5F7(447) C5F9(428) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.42
S298 (cal/mol*K) = -36.79
G298 (kcal/mol) = -127.46
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(447), C5F9(428); F2(78), C5F9(428); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(447)=C5F9(428) 1.186544e+02 2.636 0.000
830. F(37) + C5F8(448) C5F9(428) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -105.93
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -96.62
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(428); C5F8(448), C5F9(428); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(448)=C5F9(428) 5.185060e+11 0.472 0.000
831. CF2(43) + C4F7(445) C5F9(428) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -55.55
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -43.89
! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(445), C5F9(428); CF2(43), C5F9(428); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4F7(445)=C5F9(428) 7.867230e+08 1.250 0.000
833. C5F9(428) C5F9(450) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.1-0.4+4.2+6.6
Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(219.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -4.51
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(428), C5F9(450); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C5F9(428)=C5F9(450) 3.723212e-02 4.168 52.367
834. C5F9(428) C5F9(451) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-1.7+3.2+5.8
Arrhenius(A=(0.00110172,'s^-1'), n=4.50663, Ea=(235.154,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -3.04
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(428), C5F9(451); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F9(428)=C5F9(451) 1.101716e-03 4.507 56.203
836. CF2(43) + S(191) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.8-7.1-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(198); S(191), S(198); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(191)=S(198) 4.455820e-01 3.599 83.460 DUPLICATE
837. S(260) + C5F8(400) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.5+6.4+5.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(131.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(400), S(198); S(260), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C5F8(400)=S(198) 1.051407e+60 -13.541 31.486
838. S(137) + C4F8(178) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+2.2+3.6+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.31
S298 (cal/mol*K) = -40.34
G298 (kcal/mol) = -53.29
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(198); C4F8(178), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C4F8(178)=S(198) 1.051407e+60 -13.541 51.213
839. C3F6(190) + S(135) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.26
S298 (cal/mol*K) = -41.21
G298 (kcal/mol) = -54.98
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(198); C3F6(190), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F6(190)+S(135)=S(198) 1.051407e+60 -13.541 50.446
840. S(134) + C4F6(399) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+2.1+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(216.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.02
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -51.98
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), S(198); S(134), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+C4F6(399)=S(198) 1.051407e+60 -13.541 51.722
841. CF2(43) + S(191) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+0.8+2.6+2.9
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(198); S(191), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(191)=S(198) 7.009380e+59 -13.541 56.880 DUPLICATE
842. FHO3S(261) + C6F10(285) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-1.6+0.8+1.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(278.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C6F10(285), S(198); FHO3S(261), S(198); ! Estimated from node Root FHO3S(261)+C6F10(285)=S(198) 3.504690e+59 -13.541 66.575
844. C3F4(270) + S(130) S(198) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+2.3+3.6+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.56
S298 (cal/mol*K) = -37.28
G298 (kcal/mol) = -55.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), S(198); S(130), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F4(270)+S(130)=S(198) 1.051407e+60 -13.541 50.723
845. S(453) S(198) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(453), S(198); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(453)=S(198) 5.847000e+11 0.486 5.464
846. S(454) S(198) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+8.9+9.4+9.6
Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -32.65
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -30.17
! Template reaction: Intra_Disproportionation ! Flux pairs: S(454), S(198); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(454)=S(198) 6.378313e+09 0.137 5.969
847. OH(6) + S(455) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(198); S(455), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(455)=S(198) 1.570000e+13 0.000 0.000
849. F(37) + S(457) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(34.5054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(457), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(457)=S(198) 1.000000e+12 0.000 8.247
850. F(37) + S(458) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(458), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(458)=S(198) 1.000000e+12 0.000 1.025
851. F(37) + S(459) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(459), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(459)=S(198) 1.000000e+12 0.000 1.025
852. F(37) + S(460) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.7+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(7.66393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27
! Template reaction: R_Recombination ! Flux pairs: S(460), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(460)=S(198) 1.000000e+12 0.000 1.832
853. F(37) + S(461) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08
! Template reaction: R_Recombination ! Flux pairs: S(461), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(461)=S(198) 1.528870e+16 -0.421 0.000
854. F(37) + S(462) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83
! Template reaction: R_Recombination ! Flux pairs: S(462), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(462)=S(198) 1.000000e+12 0.000 0.000
855. H(3) + S(463) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(198); S(463), S(198); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(463)=S(198) 6.217290e+12 0.360 0.000
856. S(150) + C4F7(183) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -3.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -85.10
S298 (cal/mol*K) = -48.14
G298 (kcal/mol) = -70.75
! Template reaction: R_Recombination ! Flux pairs: S(150), S(198); C4F7(183), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -3.1 to 0.0 kJ/mol. S(150)+C4F7(183)=S(198) 2.631310e-05 4.712 0.000
857. S(162) + C5F9(254) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.70
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = -79.62
! Template reaction: R_Recombination ! Flux pairs: S(162), S(198); C5F9(254), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. S(162)+C5F9(254)=S(198) 2.631310e-05 4.712 0.000
858. C3F5(228) + S(148) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -1.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.53
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -69.70
! Template reaction: R_Recombination ! Flux pairs: S(148), S(198); C3F5(228), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -1.1 to 0.0 kJ/mol. C3F5(228)+S(148)=S(198) 5.262620e-05 4.712 0.000
859. C2F3(297) + S(144) S(198) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -28.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -107.14
S298 (cal/mol*K) = -46.33
G298 (kcal/mol) = -93.33
! Template reaction: R_Recombination ! Flux pairs: S(144), S(198); C2F3(297), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.6 to 0.0 kJ/mol. C2F3(297)+S(144)=S(198) 2.631310e-05 4.712 0.000
860. S(464) S(198) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+7.0+9.2+10.3
Arrhenius(A=(5.73099e+10,'s^-1'), n=0.827, Ea=(120.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(464), S(198); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 S(464)=S(198) 5.730990e+10 0.827 28.732
861. S(465) S(198) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(465), S(198); ! Estimated from node F S(465)=S(198) 8.889520e+10 0.725 49.724
862. S(466) S(198) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(466), S(198); ! Estimated from node Root S(466)=S(198) 4.627090e+20 -1.976 37.958
863. S(198) S(467) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-0.7+4.2+6.7
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(278.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(198), S(467); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(198)=S(467) 7.459320e+11 0.639 66.510
864. F2(78) + S(468) S(198) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.5+4.1+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.6951,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -120.10
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -109.09
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(468), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(468)=S(198) 1.186544e+02 2.636 2.078
865. F2(78) + S(469) S(198) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(469), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(469)=S(198) 1.186544e+02 2.636 9.573
866. F2(78) + S(470) S(198) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.52132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.66
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -113.01
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(470), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(470)=S(198) 1.186544e+02 2.636 1.798
867. F2(78) + S(471) S(198) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.16583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(471), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(471)=S(198) 1.186544e+02 2.636 1.235
868. F2(78) + S(472) S(198) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(472), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(472)=S(198) 1.186544e+02 2.636 0.000
869. CF2(43) + S(125) S(198) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for CF Exact match found for rate rule [CF] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48
! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), S(198); S(125), S(198); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(125)=S(198) 3.100000e+24 -3.800 2.830
870. OH(6) + S(473) H2O(2) + S(198) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(473), S(198); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(473)=H2O(2)+S(198) 1.088930e+09 1.298 0.000
871. OH(6) + S(474) H2O(2) + S(198) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(474), S(198); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(474)=H2O(2)+S(198) 7.349640e+08 1.465 0.000
872. OH(6) + S(475) H2O(2) + S(198) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.0836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28
! Template reaction: Disproportionation ! Flux pairs: S(475), S(198); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(475)=H2O(2)+S(198) 2.200000e+13 0.000 2.410
873. OH(6) + S(476) H2O(2) + S(198) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(11.1392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: S(476), S(198); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(476)=H2O(2)+S(198) 2.200000e+13 0.000 2.662
874. H2O(2) + S(198) S(477) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(477); S(198), S(477); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(198)=S(477) 5.720901e+02 2.818 55.400
875. H2O(2) + S(198) S(478) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(478); S(198), S(478); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(198)=S(478) 5.720901e+02 2.818 55.400
876. CF2(43) + C5F9(254) C6F11(456) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-14.1-7.4-3.9
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(456); C5F9(254), C6F11(456); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C5F9(254)=C6F11(456) 2.227910e-01 3.599 83.460 DUPLICATE
877. C2F5(153) + C4F6(399) C6F11(456) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.59
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -50.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), C6F11(456); C2F5(153), C6F11(456); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C4F6(399)=C6F11(456) 1.051407e+60 -13.541 52.291
878. CF2(43) + C5F9(254) C6F11(456) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(456); C5F9(254), C6F11(456); ! Estimated from node Root CF2(43)+C5F9(254)=C6F11(456) 3.504690e+59 -13.541 56.880 DUPLICATE
879. C3F4(270) + C3F7(147) C6F11(456) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+1.9+3.3+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -61.71
S298 (cal/mol*K) = -38.22
G298 (kcal/mol) = -50.32
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C6F11(456); C3F7(147), C6F11(456); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F4(270)+C3F7(147)=C6F11(456) 1.051407e+60 -13.541 52.643
880. F(37) + C6F10(479) C6F11(456) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.7+5.6+6.1
Arrhenius(A=(3.15e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -27.06
G298 (kcal/mol) = -44.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(479), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F ! Multiplied by reaction path degeneracy 2.0 F(37)+C6F10(479)=C6F11(456) 3.150000e+13 0.000 12.911
882. F(37) + C6F10(480) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -24.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: C6F10(480), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+C6F10(480)=C6F11(456) 2.631310e-05 4.712 0.000
883. F(37) + C6F10(481) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24
! Template reaction: R_Recombination ! Flux pairs: C6F10(481), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+C6F10(481)=C6F11(456) 2.631310e-05 4.712 0.000
884. F(37) + C6F10(482) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -16.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27
! Template reaction: R_Recombination ! Flux pairs: C6F10(482), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -16.6 to 0.0 kJ/mol. F(37)+C6F10(482)=C6F11(456) 2.631310e-05 4.712 0.000
885. F(37) + C6F10(483) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -40.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08
! Template reaction: R_Recombination ! Flux pairs: C6F10(483), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -40.3 to 0.0 kJ/mol. F(37)+C6F10(483)=C6F11(456) 2.631310e-05 4.712 0.000
886. F(37) + C6F10(484) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -46.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83
! Template reaction: R_Recombination ! Flux pairs: C6F10(484), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -46.4 to 0.0 kJ/mol. F(37)+C6F10(484)=C6F11(456) 2.631310e-05 4.712 0.000
887. C3F5(228) + C3F6(163) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.8+4.8+5.4
Arrhenius(A=(1.05252e-10,'m^3/(mol*s)'), n=4.71246, Ea=(6.06261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -78.05
S298 (cal/mol*K) = -46.26
G298 (kcal/mol) = -64.26
! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C6F11(456); C3F6(163), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C3F5(228)+C3F6(163)=C6F11(456) 1.052524e-04 4.712 1.449
888. C2F4(164) + C4F7(183) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.8+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.981659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -81.93
S298 (cal/mol*K) = -48.08
G298 (kcal/mol) = -67.60
! Template reaction: R_Recombination ! Flux pairs: C4F7(183), C6F11(456); C2F4(164), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+C4F7(183)=C6F11(456) 5.262620e-05 4.712 0.235
889. C2F3(297) + C4F8(157) C6F11(456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -21.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -45.18
G298 (kcal/mol) = -87.07
! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C6F11(456); C4F8(157), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -21.4 to 0.0 kJ/mol. C2F3(297)+C4F8(157)=C6F11(456) 5.262620e-05 4.712 0.000
890. C6F11(456) C6F11(485) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-0.7+4.2+6.7
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(278.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C6F11(456), C6F11(485); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(485) 7.459320e+11 0.639 66.510
891. F(37) + C6F10(486) C6F11(456) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C6F11(456); C6F10(486), C6F11(456); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C6F10(486)=C6F11(456) 1.000000e+13 0.000 0.000
892. CF2(168) + C5F9(254) C6F11(456) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14
! Template reaction: Birad_R_Recombination ! Flux pairs: C5F9(254), C6F11(456); CF2(168), C6F11(456); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C5F9(254)=C6F11(456) 2.044948e+12 0.382 -0.415
893. C6F11(456) C6F11(487) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.8+8.4+8.8
Arrhenius(A=(413708,'s^-1'), n=1.15575, Ea=(24.9021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6_CsCsCs_RR_D;doublebond_intra;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -48.63
S298 (cal/mol*K) = -18.41
G298 (kcal/mol) = -43.14
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C6F11(456), C6F11(487); ! Estimated using an average for rate rule [R6_CsCsCs_RR_D;doublebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C6F11(456)=C6F11(487) 4.137076e+05 1.156 5.952
895. F2(78) + C6F9(489) C6F11(456) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.44394,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.91
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = -113.22
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(489), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(489)=C6F11(456) 1.186544e+02 2.636 1.779
896. F2(78) + C6F9(490) C6F11(456) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(10.0765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -116.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -105.95
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(490), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(490)=C6F11(456) 1.186544e+02 2.636 2.408
897. F2(78) + C6F9(491) C6F11(456) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.16583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(491), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(491)=C6F11(456) 1.186544e+02 2.636 1.235
898. F2(78) + C6F9(492) C6F11(456) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(492), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(492)=C6F11(456) 1.186544e+02 2.636 0.000
899. F(37) + C6F10(285) C6F11(456) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C6F11(456); C6F10(285), C6F11(456); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C6F10(285)=C6F11(456) 5.185060e+11 0.472 0.000
900. CF2(43) + C5F9(254) C6F11(456) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: halocarbene_recombination ! Flux pairs: C5F9(254), C6F11(456); CF2(43), C6F11(456); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C5F9(254)=C6F11(456) 7.867230e+08 1.250 0.000 DUPLICATE
901. C6F11(456) C6F11(493) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+0.9+5.0+7.1
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(188.167,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -19.90
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(493); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(493) 1.861606e-02 4.168 44.973
902. C6F11(456) C6F11(494) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+1.2+5.3+7.5
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(189.675,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -25.49
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(494); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(494) 7.266320e-03 4.430 45.334
903. C6F11(456) C6F11(495) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(495); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(495) 2.015260e+12 0.188 35.865
904. C6F11(456) C6F11(496) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+0.8+4.3+6.1
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(188.945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -4.69
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(496); ! Estimated from node R5nF C6F11(456)=C6F11(496) 1.648530e+07 1.153 45.159
905. C6F11(497) C6F11(456) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.0+4.6+6.4
Arrhenius(A=(4.94559e+07,'s^-1'), n=1.15307, Ea=(193.812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -2.12
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = -3.07
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(497), C6F11(456); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 3.0 C6F11(497)=C6F11(456) 4.945590e+07 1.153 46.322
906. OH(6) + S(498) H2O(2) + C6F11(456) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.0836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(498), C6F11(456); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(498)=H2O(2)+C6F11(456) 2.200000e+13 0.000 2.410
907. OH(6) + S(499) H2O(2) + C6F11(456) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(11.1392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: S(499), C6F11(456); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(499)=H2O(2)+C6F11(456) 2.200000e+13 0.000 2.662
908. OH(6) + S(500) H2O(2) + C6F11(456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.9+7.3
Arrhenius(A=(0.000108079,'m^3/(mol*s)'), n=3.43515, Ea=(1.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br""")
H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(500), C6F11(456); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(500)=H2O(2)+C6F11(456) 1.080790e+02 3.435 0.242
909. H2O(2) + C6F11(456) S(501) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(501); C6F11(456), S(501); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F11(456)=S(501) 5.720901e+02 2.818 55.400
910. H2O(2) + C6F11(456) S(502) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(502); C6F11(456), S(502); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F11(456)=S(502) 5.720901e+02 2.818 55.400
911. CF2(43) + C5F9(428) C6F11(488) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-8.2-2.9+0.9
Arrhenius(A=(5.36376e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(488); C5F9(428), C6F11(488); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C5F9(428)=C6F11(488) 5.363760e-93 30.038 0.000
912. F(37) + C6F10(503) C6F11(488) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.1+5.1+5.7
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(58.9779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -48.62
S298 (cal/mol*K) = -21.17
G298 (kcal/mol) = -42.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(503), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C6F10(503)=C6F11(488) 1.575000e+13 0.000 14.096
913. F(37) + C6F10(504) C6F11(488) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -90.33
! Template reaction: R_Recombination ! Flux pairs: C6F10(504), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(504)=C6F11(488) 1.178850e+16 -0.943 0.000
914. F(37) + C6F10(505) C6F11(488) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -101.68
! Template reaction: R_Recombination ! Flux pairs: C6F10(505), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(505)=C6F11(488) 1.178850e+16 -0.943 0.000
915. F(37) + C6F10(506) C6F11(488) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86
! Template reaction: R_Recombination ! Flux pairs: C6F10(506), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(506)=C6F11(488) 1.178850e+16 -0.943 0.000
916. C6F11(488) C6F11(487) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.3+7.3+8.8
Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -7.21
S298 (cal/mol*K) = -8.36
G298 (kcal/mol) = -4.71
! Template reaction: 1,2_shiftC ! Flux pairs: C6F11(488), C6F11(487); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C6F11(488)=C6F11(487) 2.660000e+08 1.360 37.600
917. F(37) + C6F10(507) C6F11(488) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.78
S298 (cal/mol*K) = -29.12
G298 (kcal/mol) = -100.10
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C6F11(488); C6F10(507), C6F11(488); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C6F10(507)=C6F11(488) 1.000000e+13 0.000 0.000
918. CF2(168) + C5F9(299) C6F11(488) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -111.23
S298 (cal/mol*K) = -40.93
G298 (kcal/mol) = -99.03
! Template reaction: Birad_R_Recombination ! Flux pairs: C5F9(299), C6F11(488); CF2(168), C6F11(488); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C5F9(299)=C6F11(488) 2.044948e+12 0.382 -0.415
919. F2(78) + C6F9(508) C6F11(488) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.4+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(11.0893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -113.71
S298 (cal/mol*K) = -31.25
G298 (kcal/mol) = -104.39
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(508), C6F11(488); F2(78), C6F11(488); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(508)=C6F11(488) 1.186544e+02 2.636 2.650
920. F2(78) + C6F9(509) C6F11(488) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.8+4.3+4.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(3.96151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -137.37
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -126.49
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(509), C6F11(488); F2(78), C6F11(488); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(509)=C6F11(488) 1.186544e+02 2.636 0.947
921. F2(78) + C6F9(510) C6F11(488) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(510), C6F11(488); F2(78), C6F11(488); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(510)=C6F11(488) 1.186544e+02 2.636 0.000
922. F(37) + C6F10(511) C6F11(488) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -105.93
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -96.62
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C6F11(488); C6F10(511), C6F11(488); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C6F10(511)=C6F11(488) 5.185060e+11 0.472 0.000
923. CF2(43) + C5F9(299) C6F11(488) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -54.48
S298 (cal/mol*K) = -40.93
G298 (kcal/mol) = -42.28
! Template reaction: halocarbene_recombination ! Flux pairs: C5F9(299), C6F11(488); CF2(43), C6F11(488); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C5F9(299)=C6F11(488) 7.867230e+08 1.250 0.000
925. C6F11(488) C6F11(513) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.1-0.4+4.2+6.6
Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(219.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -4.51
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(488), C6F11(513); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C6F11(488)=C6F11(513) 3.723212e-02 4.168 52.367
926. C6F11(488) C6F11(514) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-1.3+3.5+6.1
Arrhenius(A=(0.00220343,'s^-1'), n=4.50663, Ea=(232.946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -4.40
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -4.65
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(488), C6F11(514); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C6F11(488)=C6F11(514) 2.203432e-03 4.507 55.675
928. CF2(43) + S(516) S(154) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+0.9+2.6+3.0
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(236.415,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.24
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = -40.38
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(154); S(516), S(154); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(516)=S(154) 7.009380e+59 -13.541 56.505
929. FHO3S(261) + C4F6(399) S(154) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9-1.5+0.9+1.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(276.843,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -29.93
S298 (cal/mol*K) = -60.49
G298 (kcal/mol) = -11.90
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), S(154); FHO3S(261), S(154); ! Estimated from node Root FHO3S(261)+C4F6(399)=S(154) 3.504690e+59 -13.541 66.167
930. CF2CF2(61) + S(137) S(154) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+3.9+4.7+4.6
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(183.979,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -72.61
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(154); CF2CF2(61), S(154); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+S(137)=S(154) 1.401876e+60 -13.541 43.972
931. S(260) + C3F4(270) S(154) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.7+6.6+6.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(127.822,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -124.69
S298 (cal/mol*K) = -11.80
G298 (kcal/mol) = -121.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), S(154); S(260), S(154); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C3F4(270)=S(154) 1.051407e+60 -13.541 30.550
932. S(517) S(154) 1,4_Cyclic_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R6JJ] Euclidian distance = 1.0 family: 1,4_Cyclic_birad_scission""")
H298 (kcal/mol) = -90.50
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -82.69
! Template reaction: 1,4_Cyclic_birad_scission ! Flux pairs: S(517), S(154); ! Estimated using template [RJJ] for rate rule [R6JJ] ! Euclidian distance = 1.0 ! family: 1,4_Cyclic_birad_scission S(517)=S(154) 1.000000e+13 0.000 0.000
933. S(518) S(154) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(518), S(154); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(518)=S(154) 5.847000e+11 0.486 5.464
934. S(519) S(154) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+8.9+9.4+9.6
Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -32.65
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -30.17
! Template reaction: Intra_Disproportionation ! Flux pairs: S(519), S(154); ! Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(519)=S(154) 6.378313e+09 0.137 5.969
935. S(520) S(154) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+8.9+9.4+9.6
Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -30.69
S298 (cal/mol*K) = -10.22
G298 (kcal/mol) = -27.64
! Template reaction: Intra_Disproportionation ! Flux pairs: S(520), S(154); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(520)=S(154) 6.378313e+09 0.137 5.969
936. OH(6) + S(521) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(154); S(521), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(521)=S(154) 1.570000e+13 0.000 0.000
938. F(37) + S(522) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.5+5.0+5.2
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(29.6657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -52.76
! Template reaction: R_Recombination ! Flux pairs: S(522), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(522)=S(154) 1.000000e+12 0.000 7.090
939. F(37) + S(172) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.7+5.8+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(5.31354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -101.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -91.27
! Template reaction: R_Recombination ! Flux pairs: S(172), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(172)=S(154) 1.000000e+12 0.000 1.270
940. F(37) + S(523) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08
! Template reaction: R_Recombination ! Flux pairs: S(523), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(523)=S(154) 1.528870e+16 -0.421 0.000
941. F(37) + S(524) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83
! Template reaction: R_Recombination ! Flux pairs: S(524), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(524)=S(154) 1.000000e+12 0.000 0.000
942. H(3) + S(525) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(154); S(525), S(154); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(525)=S(154) 6.217290e+12 0.360 0.000
943. S(162) + C3F5(228) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -4.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -86.33
S298 (cal/mol*K) = -26.52
G298 (kcal/mol) = -78.43
! Template reaction: R_Recombination ! Flux pairs: S(162), S(154); C3F5(228), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.6 to 0.0 kJ/mol. S(162)+C3F5(228)=S(154) 5.262620e-05 4.712 0.000
944. C2F3(297) + S(150) S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -28.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -107.00
S298 (cal/mol*K) = -46.55
G298 (kcal/mol) = -93.13
! Template reaction: R_Recombination ! Flux pairs: S(150), S(154); C2F3(297), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.4 to 0.0 kJ/mol. C2F3(297)+S(150)=S(154) 2.631310e-05 4.712 0.000
945. S(526) S(154) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+7.0+9.2+10.3
Arrhenius(A=(5.73099e+10,'s^-1'), n=0.827, Ea=(120.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(526), S(154); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 S(526)=S(154) 5.730990e+10 0.827 28.732
946. S(527) S(154) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+2.3+6.1+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(206.56,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -54.60
S298 (cal/mol*K) = 13.90
G298 (kcal/mol) = -58.74
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(527), S(154); ! Estimated from node F S(527)=S(154) 8.889520e+10 0.725 49.369
947. S(528) S(154) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+6.5+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(157.317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.96
S298 (cal/mol*K) = 16.12
G298 (kcal/mol) = -43.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(528), S(154); ! Estimated from node Root S(528)=S(154) 4.627090e+20 -1.976 37.600
948. S(154) S(529) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7-0.8+4.1+6.7
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(280.059,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.08
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -13.70
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(154), S(529); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(154)=S(529) 7.459320e+11 0.639 66.936
949. F2(78) + S(530) S(154) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.1+3.2+3.9
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(35.2241,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -74.78
S298 (cal/mol*K) = -65.61
G298 (kcal/mol) = -55.23
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(530), S(154); F2(78), S(154); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(530)=S(154) 1.186544e+02 2.636 8.419
950. F2(78) + S(531) S(154) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.94603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.98
S298 (cal/mol*K) = -37.60
G298 (kcal/mol) = -121.77
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(531), S(154); F2(78), S(154); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(531)=S(154) 1.186544e+02 2.636 1.182
951. F2(78) + S(532) S(154) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(532), S(154); F2(78), S(154); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(532)=S(154) 1.186544e+02 2.636 0.000
952. CF2(43) + S(135) S(154) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for CF Exact match found for rate rule [CF] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48
! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), S(154); S(135), S(154); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(135)=S(154) 3.100000e+24 -3.800 2.830
953. OH(6) + S(533) H2O(2) + S(154) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(533), S(154); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(533)=H2O(2)+S(154) 1.088930e+09 1.298 0.000
954. OH(6) + S(534) H2O(2) + S(154) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(534), S(154); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(534)=H2O(2)+S(154) 7.349640e+08 1.465 0.000
955. OH(6) + S(535) H2O(2) + S(154) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.0836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28
! Template reaction: Disproportionation ! Flux pairs: S(535), S(154); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(535)=H2O(2)+S(154) 2.200000e+13 0.000 2.410
956. OH(6) + S(536) H2O(2) + S(154) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(11.1392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: S(536), S(154); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(536)=H2O(2)+S(154) 2.200000e+13 0.000 2.662
957. H2O(2) + S(154) S(537) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(537); S(154), S(537); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(154)=S(537) 5.720901e+02 2.818 55.400
958. H2O(2) + S(154) S(538) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(538); S(154), S(538); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(154)=S(538) 5.720901e+02 2.818 55.400
959. F(37) + C4F6(539) C4F7(183) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.0+5.8+6.2
Arrhenius(A=(3.15e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(48.148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -58.07
S298 (cal/mol*K) = -26.82
G298 (kcal/mol) = -50.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F6(539), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F ! Multiplied by reaction path degeneracy 2.0 F(37)+C4F6(539)=C4F7(183) 3.150000e+13 0.000 11.508
960. C2F3(297) + CF2CF2(61) C4F7(183) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+4.9+5.4+5.7
Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -56.37
S298 (cal/mol*K) = -35.12
G298 (kcal/mol) = -45.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C4F7(183); C2F3(297), C4F7(183); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 C2F3(297)+CF2CF2(61)=C4F7(183) 5.040000e+03 2.410 0.000
961. F(37) + C4F6(247) C4F7(183) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -19.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = -35.65
G298 (kcal/mol) = -88.38
! Template reaction: R_Recombination ! Flux pairs: C4F6(247), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -19.7 to 0.0 kJ/mol. F(37)+C4F6(247)=C4F7(183) 5.262620e-05 4.712 0.000
962. F(37) + C4F6(540) C4F7(183) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -38.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -116.50
S298 (cal/mol*K) = -38.24
G298 (kcal/mol) = -105.10
! Template reaction: R_Recombination ! Flux pairs: C4F6(540), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -38.1 to 0.0 kJ/mol. F(37)+C4F6(540)=C4F7(183) 2.631310e-05 4.712 0.000
963. F(37) + C4F6(541) C4F7(183) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -45.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -124.53
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -114.20
! Template reaction: R_Recombination ! Flux pairs: C4F6(541), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -45.7 to 0.0 kJ/mol. F(37)+C4F6(541)=C4F7(183) 2.631310e-05 4.712 0.000
964. C2F3(297) + C2F4(164) C4F7(183) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -24.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.50
S298 (cal/mol*K) = -45.58
G298 (kcal/mol) = -89.92
! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C4F7(183); C2F4(164), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -24.7 to 0.0 kJ/mol. C2F3(297)+C2F4(164)=C4F7(183) 5.262620e-05 4.712 0.000
965. C4F7(183) C4F7(182) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-0.4+4.4+6.9
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(272.397,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -17.99
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -16.98
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C4F7(183), C4F7(182); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C4F7(183)=C4F7(182) 7.459320e+11 0.639 65.104 DUPLICATE
966. F(37) + C4F6(542) C4F7(183) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.16
S298 (cal/mol*K) = -28.93
G298 (kcal/mol) = -99.54
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4F7(183); C4F6(542), C4F7(183); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4F6(542)=C4F7(183) 1.000000e+13 0.000 0.000
967. CF2(168) + C3F5(228) C4F7(183) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.0899e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -106.38
S298 (cal/mol*K) = -38.57
G298 (kcal/mol) = -94.89
! Template reaction: Birad_R_Recombination ! Flux pairs: C3F5(228), C4F7(183); CF2(168), C4F7(183); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C3F5(228)=C4F7(183) 4.089896e+12 0.382 -0.415
968. C4F7(183) C4F7(445) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+4.6+7.0+8.3
Arrhenius(A=(4.94431e+07,'s^-1'), n=1.16299, Ea=(125.164,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_Cs_RR_D;doublebond_intra;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -12.72
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -10.52
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4F7(183), C4F7(445); ! Estimated using an average for rate rule [R4_Cs_RR_D;doublebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C4F7(183)=C4F7(445) 4.944305e+07 1.163 29.915
970. F2(78) + C4F5(543) C4F7(183) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.7+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.25113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -127.94
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -116.54
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(543), C4F7(183); F2(78), C4F7(183); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(543)=C4F7(183) 1.186544e+02 2.636 1.494
971. F2(78) + C4F5(544) C4F7(183) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -144.71
S298 (cal/mol*K) = -36.39
G298 (kcal/mol) = -133.86
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(544), C4F7(183); F2(78), C4F7(183); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(544)=C4F7(183) 1.186544e+02 2.636 0.000
972. F(37) + C4F6(399) C4F7(183) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -102.39
S298 (cal/mol*K) = -30.40
G298 (kcal/mol) = -93.33
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4F7(183); C4F6(399), C4F7(183); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4F6(399)=C4F7(183) 5.185060e+11 0.472 0.000
973. CF2(43) + C3F5(228) C4F7(183) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.3
Arrhenius(A=(1573.45,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.63
S298 (cal/mol*K) = -38.57
G298 (kcal/mol) = -38.14
! Template reaction: halocarbene_recombination ! Flux pairs: C3F5(228), C4F7(183); CF2(43), C4F7(183); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3F5(228)=C4F7(183) 1.573446e+09 1.250 0.000
974. C4F7(183) C4F7(182) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+5.2+7.8+9.1
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(146.888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -17.99
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -16.98
! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(183), C4F7(182); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C4F7(183)=C4F7(182) 2.015260e+12 0.188 35.107 DUPLICATE
975. C4F7(183) C4F7(545) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.1-0.7+3.8+6.2
Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(213.335,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")
H298 (kcal/mol) = -6.96
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -6.43
! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(183), C4F7(545); ! Estimated from node R3F C4F7(183)=C4F7(545) 9.308030e-03 4.168 50.988
976. C4F7(546) C4F7(183) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7-1.8+3.2+5.8
Arrhenius(A=(0.00165257,'s^-1'), n=4.50663, Ea=(240.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = -1.76
! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(546), C4F7(183); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 3.0 C4F7(546)=C4F7(183) 1.652574e-03 4.507 57.493
977. OH(6) + C4HF7(547) H2O(2) + C4F7(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(8.79233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -74.21
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -73.16
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C4HF7(547), C4F7(183); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C4HF7(547)=H2O(2)+C4F7(183) 2.200000e+13 0.000 2.101
978. OH(6) + C4HF7(548) H2O(2) + C4F7(183) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.76548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -72.24
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -70.63
! Template reaction: Disproportionation ! Flux pairs: C4HF7(548), C4F7(183); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C4HF7(548)=H2O(2)+C4F7(183) 2.200000e+13 0.000 2.334
980. H2O(2) + C4F7(183) S(550) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -35.24
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -24.40
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(550); C4F7(183), S(550); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4F7(183)=S(550) 5.720901e+02 2.818 55.400
981. H2O(2) + C4F7(183) S(551) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.77
S298 (cal/mol*K) = -37.01
G298 (kcal/mol) = -22.74
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(551); C4F7(183), S(551); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4F7(183)=S(551) 5.720901e+02 2.818 55.400
982. F(37) + C4F6(552) C4F7(439) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.3021,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.55
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = -45.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F6(552), C4F7(439); F(37), C4F7(439); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4F6(552)=C4F7(439) 1.575000e+13 0.000 12.979
983. F(37) + C4F6(553) C4F7(439) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -94.47
S298 (cal/mol*K) = -33.54
G298 (kcal/mol) = -84.48
! Template reaction: R_Recombination ! Flux pairs: C4F6(553), C4F7(439); F(37), C4F7(439); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C4F6(553)=C4F7(439) 1.178850e+16 -0.943 0.000
984. F(37) + C4F6(554) C4F7(439) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -116.46
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -105.70
! Template reaction: R_Recombination ! Flux pairs: C4F6(554), C4F7(439); F(37), C4F7(439); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C4F6(554)=C4F7(439) 1.178850e+16 -0.943 0.000
985. CF2(43) + C3F5(228) C4F7(439) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.5+4.2
Arrhenius(A=(1.90535e-05,'m^3/(mol*s)'), n=2.97694, Ea=(35.343,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CF2;mb_db] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -34.35
S298 (cal/mol*K) = -41.97
G298 (kcal/mol) = -21.84
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C3F5(228), C4F7(439); CF2(43), C4F7(439); ! Estimated using an average for rate rule [CF2;mb_db] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1+2_Cycloaddition CF2(43)+C3F5(228)=C4F7(439) 1.905353e+01 2.977 8.447
986. C4F7(439) C4F7(445) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.3+7.3+8.8
Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -28.00
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -26.82
! Template reaction: 1,2_shiftC ! Flux pairs: C4F7(439), C4F7(445); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C4F7(439)=C4F7(445) 2.660000e+08 1.360 37.600
987. F(37) + C4F6(555) C4F7(439) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.93
S298 (cal/mol*K) = -29.73
G298 (kcal/mol) = -101.07
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4F7(439); C4F6(555), C4F7(439); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4F6(555)=C4F7(439) 1.000000e+13 0.000 0.000
988. CF2(168) + C3F5(556) C4F7(439) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -117.98
S298 (cal/mol*K) = -38.22
G298 (kcal/mol) = -106.59
! Template reaction: Birad_R_Recombination ! Flux pairs: C3F5(556), C4F7(439); CF2(168), C4F7(439); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C3F5(556)=C4F7(439) 2.044948e+12 0.382 -0.415
989. F2(78) + C4F5(557) C4F7(439) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.08431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -121.91
S298 (cal/mol*K) = -36.24
G298 (kcal/mol) = -111.11
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(557), C4F7(439); F2(78), C4F7(439); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(557)=C4F7(439) 1.186544e+02 2.636 1.932
990. F2(78) + C4F5(558) C4F7(439) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -139.64
S298 (cal/mol*K) = -36.79
G298 (kcal/mol) = -128.68
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(558), C4F7(439); F2(78), C4F7(439); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(558)=C4F7(439) 1.186544e+02 2.636 0.000
991. F(37) + C4F6(559) C4F7(439) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -104.95
S298 (cal/mol*K) = -31.54
G298 (kcal/mol) = -95.55
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4F7(439); C4F6(559), C4F7(439); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4F6(559)=C4F7(439) 5.185060e+11 0.472 0.000
992. CF2(43) + C3F5(556) C4F7(439) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -61.23
S298 (cal/mol*K) = -38.22
G298 (kcal/mol) = -49.84
! Template reaction: halocarbene_recombination ! Flux pairs: C3F5(556), C4F7(439); CF2(43), C4F7(439); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C3F5(556)=C4F7(439) 7.867230e+08 1.250 0.000
993. C4F7(439) C4F7(560) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+6.5+8.7+9.8
Arrhenius(A=(5.38157e+14,'s^-1'), n=-0.447076, Ea=(131.836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08474952276158404, var=26.08378321593064, Tref=1000.0, N=4, data_mean=0.0, correlation='R2F_Ext-1R!H-R',), comment="""Estimated from node R2F_Ext-1R!H-R""")
H298 (kcal/mol) = -29.90
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -29.10
! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(439), C4F7(560); ! Estimated from node R2F_Ext-1R!H-R C4F7(439)=C4F7(560) 5.381570e+14 -0.447 31.510
994. C4F7(439) C4F7(561) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-0.4+4.1+6.6
Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(220.58,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -3.40
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -2.71
! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(439), C4F7(561); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C4F7(439)=C4F7(561) 3.723212e-02 4.168 52.720
995. OH(6) + C4HF7(562) H2O(2) + C4F7(439) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.3+6.9+7.3
Arrhenius(A=(0.000730917,'m^3/(mol*s)'), n=3.18084, Ea=(1.29172,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05440051126057295, var=0.3449445761860559, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F""")
H298 (kcal/mol) = -19.65
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = -20.72
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); C4HF7(562), C4F7(439); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F OH(6)+C4HF7(562)=H2O(2)+C4F7(439) 7.309170e+02 3.181 0.309
996. CF2(43) + CHF3(42) C2HF5(81) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-2.9+0.2+2.0
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(133.088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -39.34
G298 (kcal/mol) = -41.75
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C2HF5(81); CHF3(42), C2HF5(81); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+CHF3(42)=C2HF5(81) 6.680180e-05 4.730 31.809 DUPLICATE
997. C2HF5(81) HF(38) + C2F4(142) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-3.7+2.5+5.6
Arrhenius(A=(6.97e+14,'s^-1'), n=0, Ea=(85,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 39 C2HF5 <=> C2F4 + FH in 1,2_Insertion_carbene/training This reaction matched rate rule [HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R] family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = 77.80
S298 (cal/mol*K) = 35.97
G298 (kcal/mol) = 67.08
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF5(81), C2F4(142); C2HF5(81), HF(38); ! Matched reaction 39 C2HF5 <=> C2F4 + FH in 1,2_Insertion_carbene/training ! This reaction matched rate rule ! [HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R] ! family: 1,2_Insertion_carbene C2HF5(81)=HF(38)+C2F4(142) 6.970000e+14 0.000 85.000
998. CF4(44) + CHF(40) C2HF5(81) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7-3.2+0.2+2.0
Arrhenius(A=(1.98466e-05,'m^3/(mol*s)'), n=3.30609, Ea=(161.61,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -78.62
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -67.97
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C2HF5(81); CF4(44), C2HF5(81); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 4.0 CF4(44)+CHF(40)=C2HF5(81) 1.984660e+01 3.306 38.626
999. CF2(43) + CHF3(42) C2HF5(81) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-9.4-4.1-1.4
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(269.719,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -39.34
G298 (kcal/mol) = -41.75
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C2HF5(81); CHF3(42), C2HF5(81); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+CHF3(42)=C2HF5(81) 4.007460e+00 3.355 64.464 DUPLICATE
1000. F(37) + C2HF4(54) C2HF5(81) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -116.67
S298 (cal/mol*K) = -34.94
G298 (kcal/mol) = -106.26
! Template reaction: R_Recombination ! Flux pairs: C2HF4(54), C2HF5(81); F(37), C2HF5(81); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. F(37)+C2HF4(54)=C2HF5(81) 1.000000e+12 0.000 0.000
1001. F(37) + C2HF4(69) C2HF5(81) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -124.96
S298 (cal/mol*K) = -38.80
G298 (kcal/mol) = -113.39
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C2HF5(81); F(37), C2HF5(81); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C2HF4(69)=C2HF5(81) 1.000000e+12 0.000 0.000
1003. F2(78) + CHFCF2(55) C2HF5(81) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.36
S298 (cal/mol*K) = -38.04
G298 (kcal/mol) = -136.02
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: CHFCF2(55), C2HF5(81); F2(78), C2HF5(81); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+CHFCF2(55)=C2HF5(81) 1.186544e+02 2.636 0.000
1005. CF2(43) + C5F10(274) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.8-7.1-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(281); C5F10(274), C6F12(281); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C5F10(274)=C6F12(281) 4.455820e-01 3.599 83.460 DUPLICATE
1007. C2F6(53) + C4F6(399) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+2.2+3.7+3.9
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(219.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -61.93
S298 (cal/mol*K) = -38.82
G298 (kcal/mol) = -50.36
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), C6F12(281); C2F6(53), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+C4F6(399)=C6F12(281) 2.102814e+60 -13.541 52.556
1008. CF4(44) + C5F8(400) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.5+3.7
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(400), C6F12(281); CF4(44), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C5F8(400)=C6F12(281) 1.401876e+60 -13.541 52.624
1009. C2F4(142) + C4F8(178) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+2.8+4.0+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.79
S298 (cal/mol*K) = -40.31
G298 (kcal/mol) = -60.78
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C6F12(281); C4F8(178), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C4F8(178)=C6F12(281) 1.051407e+60 -13.541 48.306
1010. CF2(43) + C5F10(274) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(281); C5F10(274), C6F12(281); ! Estimated from node Root CF2(43)+C5F10(274)=C6F12(281) 3.504690e+59 -13.541 56.880 DUPLICATE
1011. CF2CF2(61) + C4F8(127) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+3.8+4.7+4.6
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(185.357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -83.50
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -71.62
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), C6F12(281); CF2CF2(61), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C4F8(127)=C6F12(281) 1.401876e+60 -13.541 44.301
1012. C3F4(270) + C3F8(126) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+2.3+3.7+3.9
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.172,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -62.96
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -52.01
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C6F12(281); C3F8(126), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C3F4(270)+C3F8(126)=C6F12(281) 2.102814e+60 -13.541 52.144
1013. CF2(43) + C5F10(274) C6F12(281) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-9.6-4.3-1.5
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(273.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(281); C5F10(274), C6F12(281); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C5F10(274)=C6F12(281) 4.007460e+00 3.355 65.367 DUPLICATE
1014. F(37) + C6F11(495) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.99196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57
! Template reaction: R_Recombination ! Flux pairs: C6F11(495), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(495)=C6F12(281) 1.000000e+12 0.000 0.715
1015. F(37) + C6F11(493) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.8+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.43974,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -91.86
! Template reaction: R_Recombination ! Flux pairs: C6F11(493), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(493)=C6F12(281) 1.000000e+12 0.000 1.061
1016. F(37) + C6F11(494) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.7+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(7.66393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27
! Template reaction: R_Recombination ! Flux pairs: C6F11(494), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(494)=C6F12(281) 1.000000e+12 0.000 1.832
1017. F(37) + C6F11(456) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77
! Template reaction: R_Recombination ! Flux pairs: C6F11(456), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(456)=C6F12(281) 1.000000e+12 0.000 0.000
1018. F(37) + C6F11(496) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08
! Template reaction: R_Recombination ! Flux pairs: C6F11(496), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+C6F11(496)=C6F12(281) 1.528870e+16 -0.421 0.000
1019. F(37) + C6F11(497) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83
! Template reaction: R_Recombination ! Flux pairs: C6F11(497), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(497)=C6F12(281) 1.000000e+12 0.000 0.000
1021. C3F5(228) + C3F7(147) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.6+4.5+5.1
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.21362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -78.69
S298 (cal/mol*K) = -47.36
G298 (kcal/mol) = -64.57
! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C6F12(281); C3F7(147), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C3F5(228)+C3F7(147)=C6F12(281) 5.262620e-05 4.712 1.246
1022. CF3(45) + C5F9(254) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -8.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -46.39
G298 (kcal/mol) = -75.34
! Template reaction: R_Recombination ! Flux pairs: C5F9(254), C6F12(281); CF3(45), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.1 to 0.0 kJ/mol. CF3(45)+C5F9(254)=C6F12(281) 2.631310e-05 4.712 0.000
1023. C2F3(297) + C4F9(145) C6F12(281) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -21.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -44.91
G298 (kcal/mol) = -87.15
! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C6F12(281); C4F9(145), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -21.4 to 0.0 kJ/mol. C2F3(297)+C4F9(145)=C6F12(281) 2.631310e-05 4.712 0.000
1024. C6F12(563) C6F12(281) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+7.0+9.2+10.3
Arrhenius(A=(5.73099e+10,'s^-1'), n=0.827, Ea=(120.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C6F12(563), C6F12(281); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 C6F12(563)=C6F12(281) 5.730990e+10 0.827 28.732
1025. C6F12(281) C6F12(564) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-0.7+4.2+6.7
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(278.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C6F12(281), C6F12(564); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C6F12(281)=C6F12(564) 7.459320e+11 0.639 66.510
1026. F2(78) + C6F10(565) C6F12(281) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.36894,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.15
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -112.74
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(565), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(565)=C6F12(281) 1.186544e+02 2.636 1.761
1027. F2(78) + C6F10(566) C6F12(281) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.22214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.62
S298 (cal/mol*K) = -36.81
G298 (kcal/mol) = -113.65
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(566), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(566)=C6F12(281) 1.186544e+02 2.636 1.726
1028. F2(78) + C6F10(479) C6F12(281) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.3+4.7+5.1
Arrhenius(A=(0.000237309,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -38.15
G298 (kcal/mol) = -126.86
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(479), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C6F10(479)=C6F12(281) 2.373088e+02 2.636 0.000
1029. F2(78) + C6F10(567) C6F12(281) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.16583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(567), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(567)=C6F12(281) 1.186544e+02 2.636 1.235
1030. F2(78) + C6F10(568) C6F12(281) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(568), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(568)=C6F12(281) 1.186544e+02 2.636 0.000
1031. CF2(43) + C5F10(129) C6F12(281) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for CF Exact match found for rate rule [CF] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48
! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), C6F12(281); C5F10(129), C6F12(281); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C5F10(129)=C6F12(281) 3.100000e+24 -3.800 2.830
1032. OH(6) + S(569) H2O(2) + C6F12(281) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.0836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(569), C6F12(281); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(569)=H2O(2)+C6F12(281) 2.200000e+13 0.000 2.410
1033. OH(6) + S(570) H2O(2) + C6F12(281) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(11.1392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: S(570), C6F12(281); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(570)=H2O(2)+C6F12(281) 2.200000e+13 0.000 2.662
1034. H2O(2) + C6F12(281) S(571) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(571); C6F12(281), S(571); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F12(281)=S(571) 5.720901e+02 2.818 55.400
1035. H2O(2) + C6F12(281) S(572) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(572); C6F12(281), S(572); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F12(281)=S(572) 5.720901e+02 2.818 55.400
1036. C2HF3(370) + C3F6(573) C5HF9(452) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-8.3-3.0+0.8
Arrhenius(A=(4.02282e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -122.22
S298 (cal/mol*K) = -42.42
G298 (kcal/mol) = -109.57
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C5HF9(452); C3F6(573), C5HF9(452); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C3F6(573)=C5HF9(452) 4.022820e-93 30.038 0.000
1037. CF2(43) + C4HF7(562) C5HF9(452) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-8.3-3.0+0.8
Arrhenius(A=(4.02282e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -84.71
S298 (cal/mol*K) = -43.70
G298 (kcal/mol) = -71.68
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(452); C4HF7(562), C5HF9(452); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF7(562)=C5HF9(452) 4.022820e-93 30.038 0.000
1038. CF2(43) + C4HF7(574) C5HF9(452) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-2.7+0.4+2.1
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(127.695,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -57.11
S298 (cal/mol*K) = -39.35
G298 (kcal/mol) = -45.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(452); C4HF7(574), C5HF9(452); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF7(574)=C5HF9(452) 6.680180e-05 4.730 30.520
1039. HF(38) + C5F8(448) C5HF9(452) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(33.9295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -37.92
G298 (kcal/mol) = -58.79
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(448), C5HF9(452); HF(38), C5HF9(452); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5F8(448)=C5HF9(452) 2.246440e+07 1.448 8.109
1040. CHF(40) + C4F8(246) C5HF9(452) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6-1.6+1.4+3.1
Arrhenius(A=(9.6096e-10,'m^3/(mol*s)'), n=4.66895, Ea=(126.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17521033742536213, var=13.662879193128079, Tref=1000.0, N=2, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s Multiplied by reaction path degeneracy 8.0""")
H298 (kcal/mol) = -89.55
S298 (cal/mol*K) = -34.54
G298 (kcal/mol) = -79.26
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C5HF9(452); C4F8(246), C5HF9(452); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s ! Multiplied by reaction path degeneracy 8.0 CHF(40)+C4F8(246)=C5HF9(452) 9.609600e-04 4.669 30.180
1041. C5HF9(575) C5HF9(452) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -63.98
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -59.58
! Template reaction: Birad_recombination ! Flux pairs: C5HF9(575), C5HF9(452); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C5HF9(575)=C5HF9(452) 1.620000e+12 -0.305 1.980
1042. C5HF9(436) C5HF9(452) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -67.78
S298 (cal/mol*K) = -16.16
G298 (kcal/mol) = -62.96
! Template reaction: Birad_recombination ! Flux pairs: C5HF9(436), C5HF9(452); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C5HF9(436)=C5HF9(452) 1.620000e+12 -0.305 1.980
1043. F(37) + C5HF8(576) C5HF9(452) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -101.33
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = -90.91
! Template reaction: R_Recombination ! Flux pairs: C5HF8(576), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(576)=C5HF9(452) 1.719050e+16 -0.967 0.000
1044. F(37) + C5HF8(577) C5HF9(452) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86
! Template reaction: R_Recombination ! Flux pairs: C5HF8(577), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(577)=C5HF9(452) 1.719050e+16 -0.967 0.000
1045. F(37) + C5HF8(578) C5HF9(452) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29
! Template reaction: R_Recombination ! Flux pairs: C5HF8(578), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(578)=C5HF9(452) 1.719050e+16 -0.967 0.000
1046. F(37) + C5HF8(579) C5HF9(452) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.35673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -114.71
S298 (cal/mol*K) = -35.31
G298 (kcal/mol) = -104.19
! Template reaction: R_Recombination ! Flux pairs: C5HF8(579), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C5HF8(579)=C5HF9(452) 1.000000e+12 0.000 0.085
1047. CHF2(82) + C4F7(445) C5HF9(452) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -91.13
S298 (cal/mol*K) = -45.87
G298 (kcal/mol) = -77.46
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C5HF9(452); C4F7(445), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CHF2(82)+C4F7(445)=C5HF9(452) 1.178850e+16 -0.943 0.000
1049. F2(78) + C5HF7(580) C5HF9(452) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.50581,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -127.04
S298 (cal/mol*K) = -36.20
G298 (kcal/mol) = -116.25
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(580), C5HF9(452); F2(78), C5HF9(452); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(580)=C5HF9(452) 1.186544e+02 2.636 1.555
1050. F2(78) + C5HF7(581) C5HF9(452) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.7+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.94071,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -129.07
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -119.23
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(581), C5HF9(452); F2(78), C5HF9(452); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(581)=C5HF9(452) 1.186544e+02 2.636 1.420
1051. F2(78) + C5HF7(582) C5HF9(452) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.18
S298 (cal/mol*K) = -37.22
G298 (kcal/mol) = -127.09
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(582), C5HF9(452); F2(78), C5HF9(452); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(582)=C5HF9(452) 1.186544e+02 2.636 0.000
1052. HF(38) + C5F8(440) C5HF9(452) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-6.6-2.4-0.2
Arrhenius(A=(281.116,'m^3/(mol*s)'), n=1.03051, Ea=(232.803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17160344105964337, var=17.74244203879562, Tref=1000.0, N=7, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R""")
H298 (kcal/mol) = -16.25
S298 (cal/mol*K) = -29.24
G298 (kcal/mol) = -7.54
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(440), C5HF9(452); HF(38), C5HF9(452); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R HF(38)+C5F8(440)=C5HF9(452) 2.811160e+08 1.031 55.641
1053. CF2(43) + C2HF5(81) C3HF7(232) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.9-7.3-3.8
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -40.75
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3HF7(232); C2HF5(81), C3HF7(232); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C2HF5(81)=C3HF7(232) 2.227910e-01 3.599 82.790 DUPLICATE
1054. CF4(44) + C2HF3(370) C3HF7(232) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+3.2+4.2+4.3
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(198.509,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -75.06
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -63.25
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C3HF7(232); CF4(44), C3HF7(232); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C2HF3(370)=C3HF7(232) 1.401876e+60 -13.541 47.445
1055. CHF3(42) + C2F4(142) C3HF7(232) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+3.1+4.1+4.2
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(197.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -75.43
S298 (cal/mol*K) = -39.24
G298 (kcal/mol) = -63.74
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C3HF7(232); CHF3(42), C3HF7(232); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C2F4(142)=C3HF7(232) 1.051407e+60 -13.541 47.304
1056. CF2(43) + C2HF5(81) C3HF7(232) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4-3.0+0.2+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(134.176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -40.75
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3HF7(232); C2HF5(81), C3HF7(232); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C2HF5(81)=C3HF7(232) 6.680180e-05 4.730 32.069 DUPLICATE
1058. CHF(40) + C2F6(53) C3HF7(232) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-3.0+0.4+2.2
Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.626,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -79.30
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = -68.68
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C3HF7(232); C2F6(53), C3HF7(232); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C2F6(53)=C3HF7(232) 2.976990e+01 3.306 38.391
1059. CF2(43) + C2HF5(81) C3HF7(232) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-9.5-4.2-1.4
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(270.993,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -40.75
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3HF7(232); C2HF5(81), C3HF7(232); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C2HF5(81)=C3HF7(232) 4.007460e+00 3.355 64.769 DUPLICATE
1060. F(37) + C3HF6(583) C3HF7(232) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.26527,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -115.02
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = -103.41
! Template reaction: R_Recombination ! Flux pairs: C3HF6(583), C3HF7(232); F(37), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF6(583)=C3HF7(232) 1.000000e+12 0.000 0.063
1061. F(37) + C3HF6(584) C3HF7(232) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.463268,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -114.36
S298 (cal/mol*K) = -35.37
G298 (kcal/mol) = -103.82
! Template reaction: R_Recombination ! Flux pairs: C3HF6(584), C3HF7(232); F(37), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF6(584)=C3HF7(232) 1.000000e+12 0.000 0.111
1062. F(37) + C3HF6(376) C3HF7(232) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -122.77
S298 (cal/mol*K) = -38.60
G298 (kcal/mol) = -111.27
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), C3HF7(232); F(37), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF6(376)=C3HF7(232) 1.000000e+12 0.000 0.000
1063. CHF2(82) + C2F5(153) C3HF7(232) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -9.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.96
S298 (cal/mol*K) = -45.93
G298 (kcal/mol) = -76.27
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C3HF7(232); C2F5(153), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -9.1 to 0.0 kJ/mol. CHF2(82)+C2F5(153)=C3HF7(232) 2.631310e-05 4.712 0.000
1064. CF3(45) + C2HF4(69) C3HF7(232) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -11.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.30
S298 (cal/mol*K) = -46.88
G298 (kcal/mol) = -78.33
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C3HF7(232); CF3(45), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -11.9 to 0.0 kJ/mol. CF3(45)+C2HF4(69)=C3HF7(232) 2.631310e-05 4.712 0.000
1066. F2(78) + C3HF5(585) C3HF7(232) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.84368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -133.41
S298 (cal/mol*K) = -36.40
G298 (kcal/mol) = -122.56
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3HF5(585), C3HF7(232); F2(78), C3HF7(232); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3HF5(585)=C3HF7(232) 1.186544e+02 2.636 1.158
1067. F2(78) + C3HF5(586) C3HF7(232) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -145.90
S298 (cal/mol*K) = -39.88
G298 (kcal/mol) = -134.02
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3HF5(586), C3HF7(232); F2(78), C3HF7(232); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3HF5(586)=C3HF7(232) 1.186544e+02 2.636 0.000
1069. CF2(43) + C3HF7(232) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.7-7.0-3.5
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.52
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = -40.19
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF9(188); C3HF7(232), C4HF9(188); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3HF7(232)=C4HF9(188) 4.455820e-01 3.599 82.898 DUPLICATE
1070. CHF3(42) + C3F6(140) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -41.42
G298 (kcal/mol) = -55.52
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F6(140), C4HF9(188); CHF3(42), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3F6(140)=C4HF9(188) 1.051407e+60 -13.541 50.212
1071. C2F6(53) + C2HF3(370) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.4+4.4+4.5
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(197.791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -75.51
S298 (cal/mol*K) = -40.65
G298 (kcal/mol) = -63.40
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C4HF9(188); C2F6(53), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+C2HF3(370)=C4HF9(188) 2.102814e+60 -13.541 47.273
1072. CF4(44) + C3HF5(368) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+2.5+3.8+3.9
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.83,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -67.41
S298 (cal/mol*K) = -39.50
G298 (kcal/mol) = -55.64
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), C4HF9(188); CF4(44), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C3HF5(368)=C4HF9(188) 1.401876e+60 -13.541 50.390
1073. C2F4(142) + C2HF5(81) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+3.0+4.1+4.1
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(199.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -74.48
S298 (cal/mol*K) = -41.26
G298 (kcal/mol) = -62.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C4HF9(188); C2HF5(81), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C2HF5(81)=C4HF9(188) 1.051407e+60 -13.541 47.664
1074. CF2(43) + C3HF7(232) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5-3.0+0.2+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(134.521,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -52.52
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = -40.19
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF9(188); C3HF7(232), C4HF9(188); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C3HF7(232)=C4HF9(188) 6.680180e-05 4.730 32.151 DUPLICATE
1075. HF(38) + C4F8(127) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.8+5.3
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(32.2315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -72.01
S298 (cal/mol*K) = -37.76
G298 (kcal/mol) = -60.76
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), C4HF9(188); HF(38), C4HF9(188); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4F8(127)=C4HF9(188) 2.246440e+07 1.448 7.704
1076. CHF(40) + C3F8(126) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-3.0+0.4+2.2
Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.547,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -79.36
S298 (cal/mol*K) = -37.40
G298 (kcal/mol) = -68.21
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C4HF9(188); C3F8(126), C4HF9(188); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C3F8(126)=C4HF9(188) 2.976990e+01 3.306 38.372
1077. CF2(43) + C3HF7(232) C4HF9(188) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-9.5-4.2-1.4
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(271.396,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -52.52
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = -40.19
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF9(188); C3HF7(232), C4HF9(188); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C3HF7(232)=C4HF9(188) 4.007460e+00 3.355 64.865 DUPLICATE
1078. F(37) + C4HF8(587) C4HF9(188) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.02551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -112.57
S298 (cal/mol*K) = -38.74
G298 (kcal/mol) = -101.02
! Template reaction: R_Recombination ! Flux pairs: C4HF8(587), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(587)=C4HF9(188) 1.000000e+12 0.000 0.245
1079. F(37) + C4HF8(588) C4HF9(188) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.909279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -112.93
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -101.77
! Template reaction: R_Recombination ! Flux pairs: C4HF8(588), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(588)=C4HF9(188) 1.000000e+12 0.000 0.217
1080. F(37) + C4HF8(589) C4HF9(188) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.593547,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -113.94
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -103.01
! Template reaction: R_Recombination ! Flux pairs: C4HF8(589), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(589)=C4HF9(188) 1.000000e+12 0.000 0.142
1081. F(37) + C4HF8(252) C4HF9(188) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -122.10
S298 (cal/mol*K) = -37.39
G298 (kcal/mol) = -110.95
! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(252)=C4HF9(188) 1.000000e+12 0.000 0.000
1082. C2F5(153) + C2HF4(69) C4HF9(188) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.42
S298 (cal/mol*K) = -49.71
G298 (kcal/mol) = -72.61
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C4HF9(188); C2F5(153), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.0 to 0.0 kJ/mol. C2F5(153)+C2HF4(69)=C4HF9(188) 2.631310e-05 4.712 0.000
1083. CHF2(82) + C3F7(147) C4HF9(188) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.10
S298 (cal/mol*K) = -47.23
G298 (kcal/mol) = -74.02
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C4HF9(188); C3F7(147), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.8 to 0.0 kJ/mol. CHF2(82)+C3F7(147)=C4HF9(188) 2.631310e-05 4.712 0.000
1084. CF3(45) + C3HF6(376) C4HF9(188) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -9.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.88
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -75.64
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), C4HF9(188); CF3(45), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -9.0 to 0.0 kJ/mol. CF3(45)+C3HF6(376)=C4HF9(188) 2.631310e-05 4.712 0.000
1086. F2(78) + C4HF7(590) C4HF9(188) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.51373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -134.83
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -123.24
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF7(590), C4HF9(188); F2(78), C4HF9(188); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF7(590)=C4HF9(188) 1.186544e+02 2.636 1.079
1087. F2(78) + C4HF7(591) C4HF9(188) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.21877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -131.86
S298 (cal/mol*K) = -37.40
G298 (kcal/mol) = -120.71
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF7(591), C4HF9(188); F2(78), C4HF9(188); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF7(591)=C4HF9(188) 1.186544e+02 2.636 1.247
1088. F2(78) + C4HF7(549) C4HF9(188) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -144.35
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -132.31
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF7(549), C4HF9(188); F2(78), C4HF9(188); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF7(549)=C4HF9(188) 1.186544e+02 2.636 0.000
1089. HF(38) + C4F8(178) C4HF9(188) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-5.0-1.6+0.1
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(182.426,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = -35.12
G298 (kcal/mol) = -13.44
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F8(178), C4HF9(188); HF(38), C4HF9(188); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C4F8(178)=C4HF9(188) 4.141110e+06 1.297 43.601
1090. C2HF3(370) + C4F8(246) S(515) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-8.2-2.9+0.9
Arrhenius(A=(5.36376e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -109.39
S298 (cal/mol*K) = -42.79
G298 (kcal/mol) = -96.64
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(515); C4F8(246), S(515); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 C2HF3(370)+C4F8(246)=S(515) 5.363760e-93 30.038 0.000
1091. CF2(43) + C5HF9(452) S(515) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-8.2-2.9+0.9
Arrhenius(A=(5.36376e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(515); C5HF9(452), S(515); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C5HF9(452)=S(515) 5.363760e-93 30.038 0.000
1092. CF2(43) + C5HF9(592) S(515) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-2.7+0.4+2.1
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(127.695,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -57.11
S298 (cal/mol*K) = -39.35
G298 (kcal/mol) = -45.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(515); C5HF9(592), S(515); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C5HF9(592)=S(515) 6.680180e-05 4.730 30.520
1093. HF(38) + C6F10(511) S(515) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(33.9295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -37.92
G298 (kcal/mol) = -58.79
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C6F10(511), S(515); HF(38), S(515); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C6F10(511)=S(515) 2.246440e+07 1.448 8.109
1094. CHF(40) + C5F10(253) S(515) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-1.5+1.5+3.2
Arrhenius(A=(1.2012e-09,'m^3/(mol*s)'), n=4.66895, Ea=(126.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17521033742536213, var=13.662879193128079, Tref=1000.0, N=2, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s Multiplied by reaction path degeneracy 10.0""")
H298 (kcal/mol) = -89.55
S298 (cal/mol*K) = -34.10
G298 (kcal/mol) = -79.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(515); C5F10(253), S(515); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s ! Multiplied by reaction path degeneracy 10.0 CHF(40)+C5F10(253)=S(515) 1.201200e-03 4.669 30.180
1095. S(593) S(515) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+10.5+10.6+10.7
Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -84.18
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -79.03
! Template reaction: Birad_recombination ! Flux pairs: S(593), S(515); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(593)=S(515) 7.760000e+09 0.311 1.700
1096. S(594) S(515) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+10.5+10.6+10.7
Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -88.80
S298 (cal/mol*K) = -19.33
G298 (kcal/mol) = -83.04
! Template reaction: Birad_recombination ! Flux pairs: S(594), S(515); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(594)=S(515) 7.760000e+09 0.311 1.700
1097. S(499) S(515) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+10.5+10.6+10.7
Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -92.60
S298 (cal/mol*K) = -20.71
G298 (kcal/mol) = -86.43
! Template reaction: Birad_recombination ! Flux pairs: S(499), S(515); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(499)=S(515) 7.760000e+09 0.311 1.700
1098. F(37) + S(595) S(515) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -101.33
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = -90.91
! Template reaction: R_Recombination ! Flux pairs: S(595), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(595)=S(515) 1.719050e+16 -0.967 0.000
1099. F(37) + S(596) S(515) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86
! Template reaction: R_Recombination ! Flux pairs: S(596), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(596)=S(515) 1.719050e+16 -0.967 0.000
1100. F(37) + S(597) S(515) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -101.68
! Template reaction: R_Recombination ! Flux pairs: S(597), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(597)=S(515) 1.719050e+16 -0.967 0.000
1101. F(37) + S(598) S(515) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.35673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -114.71
S298 (cal/mol*K) = -35.31
G298 (kcal/mol) = -104.19
! Template reaction: R_Recombination ! Flux pairs: S(598), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(598)=S(515) 1.000000e+12 0.000 0.085
1102. CHF2(82) + C5F9(299) S(515) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -90.06
S298 (cal/mol*K) = -47.67
G298 (kcal/mol) = -75.85
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(515); C5F9(299), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CHF2(82)+C5F9(299)=S(515) 1.178850e+16 -0.943 0.000
1104. F2(78) + C6HF9(599) S(515) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.8111,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.99
S298 (cal/mol*K) = -35.95
G298 (kcal/mol) = -115.28
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(599), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(599)=S(515) 1.186544e+02 2.636 1.628
1105. F2(78) + C6HF9(600) S(515) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.92543,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.60
S298 (cal/mol*K) = -31.66
G298 (kcal/mol) = -116.17
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(600), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(600)=S(515) 1.186544e+02 2.636 1.655
1106. F2(78) + C6HF9(601) S(515) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.8+4.3+4.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.01214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -137.13
S298 (cal/mol*K) = -36.97
G298 (kcal/mol) = -126.11
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(601), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(601)=S(515) 1.186544e+02 2.636 0.959
1107. F2(78) + C6HF9(602) S(515) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(602), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(602)=S(515) 1.186544e+02 2.636 0.000
1108. HF(38) + C6F10(503) S(515) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.8-7.0-2.6-0.4
Arrhenius(A=(281.116,'m^3/(mol*s)'), n=1.03051, Ea=(239.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17160344105964337, var=17.74244203879562, Tref=1000.0, N=7, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R""")
H298 (kcal/mol) = -12.78
S298 (cal/mol*K) = -27.86
G298 (kcal/mol) = -4.48
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(503), S(515); HF(38), S(515); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R HF(38)+C6F10(503)=S(515) 2.811160e+08 1.031 57.259
1109. CF2(43) + CF2CF2(61) C3F6(190) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+2.5+3.8+3.9
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.558,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -67.57
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -56.03
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F6(190); CF2CF2(61), C3F6(190); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2(43)+CF2CF2(61)=C3F6(190) 1.401876e+60 -13.541 50.325
1110. F(37) + C3F5(228) C3F6(190) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Multiplied by reaction path degeneracy 2.0 Ea raised from -0.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -118.10
S298 (cal/mol*K) = -36.80
G298 (kcal/mol) = -107.13
! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C3F6(190); F(37), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.6 to 0.0 kJ/mol. F(37)+C3F5(228)=C3F6(190) 2.000000e+12 0.000 0.000
1111. F(37) + C3F5(603) C3F6(190) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_N-2CF->C Ea raised from -0.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.39
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = -106.59
! Template reaction: R_Recombination ! Flux pairs: C3F5(603), C3F6(190); F(37), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_N-2CF->C ! Ea raised from -0.4 to 0.0 kJ/mol. F(37)+C3F5(603)=C3F6(190) 5.000000e+13 0.000 0.000
1112. F(37) + C3F5(604) C3F6(190) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -124.11
S298 (cal/mol*K) = -34.80
G298 (kcal/mol) = -113.73
! Template reaction: R_Recombination ! Flux pairs: C3F5(604), C3F6(190); F(37), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3F5(604)=C3F6(190) 1.000000e+12 0.000 0.000
1113. CF3(45) + C2F3(297) C3F6(190) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -29.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -107.62
S298 (cal/mol*K) = -44.60
G298 (kcal/mol) = -94.33
! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C3F6(190); CF3(45), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.1 to 0.0 kJ/mol. CF3(45)+C2F3(297)=C3F6(190) 2.631310e-05 4.712 0.000
1114. C3F6(605) C3F6(190) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.6+9.7+10.8
Arrhenius(A=(1.1462e+11,'s^-1'), n=0.827, Ea=(113.677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -60.70
S298 (cal/mol*K) = -17.80
G298 (kcal/mol) = -55.40
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C3F6(605), C3F6(190); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 6.0 C3F6(605)=C3F6(190) 1.146198e+11 0.827 27.170
1115. F2(78) + C3F4(606) C3F6(190) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.3+4.7+5.1
Arrhenius(A=(0.000237309,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -143.79
S298 (cal/mol*K) = -36.48
G298 (kcal/mol) = -132.92
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4(606), C3F6(190); F2(78), C3F6(190); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C3F4(606)=C3F6(190) 2.373088e+02 2.636 0.000
1116. F2(78) + C3F4(607) C3F6(190) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -144.60
S298 (cal/mol*K) = -35.68
G298 (kcal/mol) = -133.97
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4(607), C3F6(190); F2(78), C3F6(190); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3F4(607)=C3F6(190) 1.186544e+02 2.636 0.000
1117. CF2(43) + C2F4(142) C3F6(190) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for CF Exact match found for rate rule [CF] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -41.81
G298 (kcal/mol) = -92.52
! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), C3F6(190); C2F4(142), C3F6(190); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C2F4(142)=C3F6(190) 3.100000e+24 -3.800 2.830
1118. H2O(2) + C3F6(190) S(608) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = -35.78
G298 (kcal/mol) = -24.91
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(608); C3F6(190), S(608); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C3F6(190)=S(608) 5.720901e+02 2.818 55.400
1119. H2O(2) + C3F6(190) S(609) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -30.27
S298 (cal/mol*K) = -37.00
G298 (kcal/mol) = -19.25
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(609); C3F6(190), S(609); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C3F6(190)=S(609) 5.720901e+02 2.818 55.400
1120. OH(6) + C3HF6(610) H2O(2) + C3F6(190) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.91948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.95
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -70.54
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C3HF6(610), C3F6(190); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C3HF6(610)=H2O(2)+C3F6(190) 2.200000e+13 0.000 2.371
1121. OH(6) + C3HF6(583) H2O(2) + C3F6(190) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.8409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -72.10
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -70.01
! Template reaction: Disproportionation ! Flux pairs: C3HF6(583), C3F6(190); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C3HF6(583)=H2O(2)+C3F6(190) 2.200000e+13 0.000 2.352
1122. CF2(43) + C3HF5(586) C4HF7(549) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+0.7+2.4+2.8
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(233.236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -54.07
S298 (cal/mol*K) = -40.87
G298 (kcal/mol) = -41.89
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF7(549); C3HF5(586), C4HF7(549); ! Estimated from node Root CF2(43)+C3HF5(586)=C4HF7(549) 3.504690e+59 -13.541 55.745 DUPLICATE
1123. CF2CF2(61) + C2HF3(370) C4HF7(549) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+4.5+5.1+4.9
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(172.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -91.87
S298 (cal/mol*K) = -40.57
G298 (kcal/mol) = -79.78
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C4HF7(549); CF2CF2(61), C4HF7(549); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C2HF3(370)=C4HF7(549) 1.401876e+60 -13.541 41.296
1124. CHF3(42) + C3F4(270) C4HF7(549) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+2.2+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.489,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.18
S298 (cal/mol*K) = -37.17
G298 (kcal/mol) = -54.10
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C4HF7(549); CHF3(42), C4HF7(549); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3F4(270)=C4HF7(549) 1.051407e+60 -13.541 51.264
1125. CF2(43) + C3HF5(586) C4HF7(549) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2-2.9+0.2+2.0
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(132.189,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -54.07
S298 (cal/mol*K) = -40.87
G298 (kcal/mol) = -41.89
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF7(549); C3HF5(586), C4HF7(549); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C3HF5(586)=C4HF7(549) 6.680180e-05 4.730 31.594 DUPLICATE
1126. HF(38) + C4F6(399) C4HF7(549) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.8+4.7+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(36.9612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -66.80
S298 (cal/mol*K) = -36.64
G298 (kcal/mol) = -55.88
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), C4HF7(549); HF(38), C4HF7(549); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4F6(399)=C4HF7(549) 2.246440e+07 1.448 8.834
1127. CHF(40) + C3F6(190) C4HF7(549) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5-3.2+0.1+1.9
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(158.747,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -80.61
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -69.23
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C4HF7(549); C3F6(190), C4HF7(549); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3F6(190)=C4HF7(549) 1.488495e+01 3.306 37.941
1128. C4HF7(547) C4HF7(549) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+8.7+10.0+10.7
Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -55.96
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -53.79
! Template reaction: Intra_Disproportionation ! Flux pairs: C4HF7(547), C4HF7(549); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C4HF7(547)=C4HF7(549) 7.437000e+08 1.045 15.153
1129. C4HF7(548) C4HF7(549) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -54.00
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -51.26
! Template reaction: Intra_Disproportionation ! Flux pairs: C4HF7(548), C4HF7(549); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C4HF7(548)=C4HF7(549) 5.142224e+08 0.311 5.969
1130. F(37) + C4HF6(611) C4HF7(549) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.05414,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -104.26
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -93.94
! Template reaction: R_Recombination ! Flux pairs: C4HF6(611), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF6(611)=C4HF7(549) 1.000000e+12 0.000 0.969
1131. F(37) + C4HF6(612) C4HF7(549) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.0687106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -115.68
S298 (cal/mol*K) = -37.26
G298 (kcal/mol) = -104.58
! Template reaction: R_Recombination ! Flux pairs: C4HF6(612), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF6(612)=C4HF7(549) 1.000000e+12 0.000 0.016
1132. F(37) + C4HF6(613) C4HF7(549) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -116.08
S298 (cal/mol*K) = -35.95
G298 (kcal/mol) = -105.37
! Template reaction: R_Recombination ! Flux pairs: C4HF6(613), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+C4HF6(613)=C4HF7(549) 1.528870e+16 -0.421 0.000
1133. F(37) + C4HF6(614) C4HF7(549) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.89
S298 (cal/mol*K) = -36.02
G298 (kcal/mol) = -113.15
! Template reaction: R_Recombination ! Flux pairs: C4HF6(614), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF6(614)=C4HF7(549) 1.000000e+12 0.000 0.000
1134. CHF2(82) + C3F5(228) C4HF7(549) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -3.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -85.46
S298 (cal/mol*K) = -44.85
G298 (kcal/mol) = -72.09
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C4HF7(549); C3F5(228), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -3.5 to 0.0 kJ/mol. CHF2(82)+C3F5(228)=C4HF7(549) 5.262620e-05 4.712 0.000
1135. C2F3(297) + C2HF4(69) C4HF7(549) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -26.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -105.34
S298 (cal/mol*K) = -47.26
G298 (kcal/mol) = -91.26
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C4HF7(549); C2F3(297), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -26.7 to 0.0 kJ/mol. C2F3(297)+C2HF4(69)=C4HF7(549) 2.631310e-05 4.712 0.000
1137. C4HF7(615) C4HF7(549) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+6.9+9.2+10.3
Arrhenius(A=(5.73099e+10,'s^-1'), n=0.827, Ea=(120.889,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -55.62
S298 (cal/mol*K) = -19.89
G298 (kcal/mol) = -49.70
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C4HF7(615), C4HF7(549); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 C4HF7(615)=C4HF7(549) 5.730990e+10 0.827 28.893
1138. C4HF7(616) C4HF7(549) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.2+8.6+9.9
Arrhenius(A=(3.82066e+10,'s^-1'), n=0.827, Ea=(131.387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -48.56
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -47.83
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C4HF7(616), C4HF7(549); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 2.0 C4HF7(616)=C4HF7(549) 3.820660e+10 0.827 31.402
1139. C4HF7(549) C4HF7(590) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-1.3+3.8+6.4
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(289.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.52
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -9.07
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C4HF7(549), C4HF7(590); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C4HF7(549)=C4HF7(590) 7.459320e+11 0.639 69.113
1140. F2(78) + C4HF5(617) C4HF7(549) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.13418,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.20
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -121.89
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF5(617), C4HF7(549); F2(78), C4HF7(549); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF5(617)=C4HF7(549) 1.186544e+02 2.636 1.227
1141. F2(78) + C4HF5(618) C4HF7(549) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.8+4.3+4.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.32662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -135.67
S298 (cal/mol*K) = -38.71
G298 (kcal/mol) = -124.13
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF5(618), C4HF7(549); F2(78), C4HF7(549); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF5(618)=C4HF7(549) 1.186544e+02 2.636 1.034
1142. HF(38) + C4F6(539) C4HF7(549) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-4.9-1.4+0.4
Arrhenius(A=(8.28222,'m^3/(mol*s)'), n=1.29695, Ea=(185.033,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -22.48
S298 (cal/mol*K) = -33.06
G298 (kcal/mol) = -12.63
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F6(539), C4HF7(549); HF(38), C4HF7(549); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R ! Multiplied by reaction path degeneracy 2.0 HF(38)+C4F6(539)=C4HF7(549) 8.282220e+06 1.297 44.224
1143. F2(78) + C4HF5(619) C4HF7(549) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -143.70
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -132.75
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF5(619), C4HF7(549); F2(78), C4HF7(549); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF5(619)=C4HF7(549) 1.186544e+02 2.636 0.000
1144. CF2(43) + C3HF5(368) C4HF7(549) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.5+6.0+5.6
Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for CF Exact match found for rate rule [CF] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -99.90
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -87.23
! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), C4HF7(549); C3HF5(368), C4HF7(549); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C3HF5(368)=C4HF7(549) 3.100000e+24 -3.800 2.830
1145. OH(6) + S(620) H2O(2) + C4HF7(549) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.64027,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -72.49
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -71.60
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(620), C4HF7(549); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(620)=H2O(2)+C4HF7(549) 2.200000e+13 0.000 2.304
1146. OH(6) + S(621) H2O(2) + C4HF7(549) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.2253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -71.36
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -69.11
! Template reaction: Disproportionation ! Flux pairs: S(621), C4HF7(549); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(621)=H2O(2)+C4HF7(549) 2.200000e+13 0.000 2.444
1147. H2O(2) + C4HF7(549) S(622) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -35.37
S298 (cal/mol*K) = -36.17
G298 (kcal/mol) = -24.59
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(622); C4HF7(549), S(622); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4HF7(549)=S(622) 5.720901e+02 2.818 55.400
1148. H2O(2) + C4HF7(549) S(623) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.90
S298 (cal/mol*K) = -36.81
G298 (kcal/mol) = -22.93
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(623); C4HF7(549), S(623); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4HF7(549)=S(623) 5.720901e+02 2.818 55.400
1149. CF2(43) + C4HF9(188) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.1-14.2-7.3-3.7
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(360.435,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -45.68
S298 (cal/mol*K) = -39.94
G298 (kcal/mol) = -33.78
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(280); C4HF9(188), S(280); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF9(188)=S(280) 6.683730e-01 3.599 86.146 DUPLICATE
1150. C2F6(53) + C3HF5(368) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.1+3.6+3.8
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(221.409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -61.02
S298 (cal/mol*K) = -39.10
G298 (kcal/mol) = -49.37
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(280); C2F6(53), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+C3HF5(368)=S(280) 2.102814e+60 -13.541 52.918
1152. CHF3(42) + C4F8(127) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.58
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -50.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), S(280); CHF3(42), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C4F8(127)=S(280) 1.051407e+60 -13.541 52.296
1153. C2HF3(370) + C3F8(126) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+2.8+4.0+4.2
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(208.675,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -68.73
S298 (cal/mol*K) = -40.97
G298 (kcal/mol) = -56.52
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(280); C3F8(126), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2HF3(370)+C3F8(126)=S(280) 2.102814e+60 -13.541 49.874
1154. CF4(44) + C4HF7(616) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.5+3.7
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(280); CF4(44), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C4HF7(616)=S(280) 1.401876e+60 -13.541 52.624
1155. C2F4(142) + C3HF7(232) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.41
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = -55.21
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(280); C3HF7(232), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C3HF7(232)=S(280) 1.051407e+60 -13.541 50.388
1156. CF2(43) + C4HF9(188) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6-3.6-0.2+1.6
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(145.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -45.68
S298 (cal/mol*K) = -39.94
G298 (kcal/mol) = -33.78
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(280); C4HF9(188), S(280); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF9(188)=S(280) 6.680180e-05 4.730 34.680 DUPLICATE
1157. HF(38) + C5F10(129) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.7+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(37.376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), S(280); HF(38), S(280); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5F10(129)=S(280) 2.246440e+07 1.448 8.933
1158. CHF(40) + C4F10(132) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-3.5+0.1+2.0
Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(169.515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -73.23
S298 (cal/mol*K) = -34.07
G298 (kcal/mol) = -63.08
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(280); C4F10(132), S(280); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C4F10(132)=S(280) 2.976990e+01 3.306 40.515
1159. CF2(43) + C4HF9(188) S(280) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-10.1-4.6-1.7
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(283.611,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -45.68
S298 (cal/mol*K) = -39.94
G298 (kcal/mol) = -33.78
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(280); C4HF9(188), S(280); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF9(188)=S(280) 4.007460e+00 3.355 67.785 DUPLICATE
1160. F(37) + S(624) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.01883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: S(624), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(624)=S(280) 1.000000e+12 0.000 0.961
1161. F(37) + S(625) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.67367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86
! Template reaction: R_Recombination ! Flux pairs: S(625), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(625)=S(280) 1.000000e+12 0.000 1.595
1162. F(37) + S(626) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.99196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57
! Template reaction: R_Recombination ! Flux pairs: S(626), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(626)=S(280) 1.000000e+12 0.000 0.715
1163. F(37) + S(627) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.43176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(627), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(627)=S(280) 1.000000e+12 0.000 0.342
1164. F(37) + S(259) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77
! Template reaction: R_Recombination ! Flux pairs: S(259), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(259)=S(280) 1.000000e+12 0.000 0.000
1165. C2HF4(69) + C3F7(147) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.3+4.2+4.8
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.16333,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -78.73
S298 (cal/mol*K) = -49.59
G298 (kcal/mol) = -63.95
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(280); C3F7(147), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2HF4(69)+C3F7(147)=S(280) 2.631310e-05 4.712 1.234
1166. C2F5(153) + C3HF6(376) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.2+4.2+4.8
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.89946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -78.17
S298 (cal/mol*K) = -49.19
G298 (kcal/mol) = -63.51
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(280); C2F5(153), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2F5(153)+C3HF6(376)=S(280) 2.631310e-05 4.712 1.410
1167. CHF2(82) + C4F9(145) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.59395,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -80.69
S298 (cal/mol*K) = -44.74
G298 (kcal/mol) = -67.36
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(280); C4F9(145), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CHF2(82)+C4F9(145)=S(280) 2.631310e-05 4.712 0.620
1168. CF3(45) + C4HF8(252) S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.5+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.419148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = -45.15
G298 (kcal/mol) = -68.92
! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(280); CF3(45), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF3(45)+C4HF8(252)=S(280) 2.631310e-05 4.712 0.100
1170. F2(78) + C5HF9(628) S(280) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.43639,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.93
S298 (cal/mol*K) = -39.30
G298 (kcal/mol) = -112.22
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(628), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(628)=S(280) 1.186544e+02 2.636 1.777
1171. F2(78) + C5HF9(629) S(280) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(629), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(629)=S(280) 1.186544e+02 2.636 1.829
1172. F2(78) + C5HF9(630) S(280) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(630), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(630)=S(280) 1.186544e+02 2.636 1.583
1173. F2(78) + C5HF9(437) S(280) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(437), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(437)=S(280) 1.186544e+02 2.636 0.000
1174. HF(38) + C5F10(274) S(280) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.7-2.0-0.2
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F10(274), S(280); HF(38), S(280); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5F10(274)=S(280) 4.141110e+06 1.297 46.523
1175. CF2(43) + S(197) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.8-13.5-6.8-3.3
Arrhenius(A=(8.91164e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(205); S(197), S(205); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 4.0 CF2(43)+S(197)=S(205) 8.911640e-01 3.599 83.460 DUPLICATE
1176. S(260) + S(305) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.5+6.4+5.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(131.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(305), S(205); S(260), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+S(305)=S(205) 1.051407e+60 -13.541 31.486
1177. S(137) + S(631) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+2.1+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(215.795,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -39.83
G298 (kcal/mol) = -52.52
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(205); S(631), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+S(631)=S(205) 1.051407e+60 -13.541 51.576
1178. S(135) + S(273) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+2.2+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.92
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -53.29
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(205); S(273), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(135)+S(273)=S(205) 1.051407e+60 -13.541 51.369
1179. S(134) + S(302) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.12
S298 (cal/mol*K) = -40.68
G298 (kcal/mol) = -51.00
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(205); S(134), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+S(302)=S(205) 1.051407e+60 -13.541 52.080
1180. S(303) + S(131) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+2.2+3.6+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -53.93
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(205); S(303), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(303)+S(131)=S(205) 1.051407e+60 -13.541 51.047
1181. S(130) + S(304) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+2.5+3.7+3.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.49
S298 (cal/mol*K) = -40.10
G298 (kcal/mol) = -56.54
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(205); S(130), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(130)+S(304)=S(205) 1.051407e+60 -13.541 49.968
1182. CF2(43) + S(197) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(205); S(197), S(205); ! Estimated from node Root CF2(43)+S(197)=S(205) 3.504690e+59 -13.541 56.880 DUPLICATE
1183. FHO3S(261) + S(632) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-1.6+0.8+1.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(278.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(632), S(205); FHO3S(261), S(205); ! Estimated from node Root FHO3S(261)+S(632)=S(205) 3.504690e+59 -13.541 66.575
1184. S(306) + S(125) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+2.4+3.6+3.7
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(206.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(125), S(205); S(306), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+S(125)=S(205) 7.009380e+59 -13.541 49.434
1185. S(307) + S(128) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.21
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -60.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(205); S(128), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+S(128)=S(205) 1.051407e+60 -13.541 48.528
1186. CHF(40) + S(633) S(205) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.5-0.6+0.9
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(131.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(205); S(633), S(205); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(633)=S(205) 2.125530e-01 3.341 31.320
1187. S(634) S(205) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(634), S(205); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(634)=S(205) 5.847000e+11 0.486 5.464
1188. S(635) S(205) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+9.5+9.7+9.7
Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R7;Y_rad_NDe;XH_Rrad] for rate rule [R7radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -237.56
S298 (cal/mol*K) = 12.23
G298 (kcal/mol) = -241.20
! Template reaction: Intra_Disproportionation ! Flux pairs: S(635), S(205); ! Estimated using template [R7;Y_rad_NDe;XH_Rrad] for rate rule [R7radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(635)=S(205) 3.210000e+09 0.137 2.000
1189. OH(6) + S(636) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: S(636), S(205); OH(6), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(636)=S(205) 1.570000e+13 0.000 0.000
1191. F(37) + S(638) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(34.5054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(638), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(638)=S(205) 1.000000e+12 0.000 8.247
1192. F(37) + S(639) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(639), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(639)=S(205) 1.000000e+12 0.000 1.025
1193. F(37) + S(640) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.50005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: S(640), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(640)=S(205) 1.000000e+12 0.000 1.554
1194. F(37) + S(641) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(641), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(641)=S(205) 1.000000e+12 0.000 1.025
1195. F(37) + S(642) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.79143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(642), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(642)=S(205) 1.000000e+12 0.000 0.428
1196. F(37) + S(643) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(643), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(643)=S(205) 1.528870e+16 -0.421 0.000
1197. H(3) + S(644) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: S(644), S(205); H(3), S(205); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(644)=S(205) 6.217290e+12 0.360 0.000
1198. OH(6) + S(645) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(205); S(645), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(645)=S(205) 7.700000e+13 0.000 0.000
1199. H(3) + S(646) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(205); S(646), S(205); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(646)=S(205) 2.210370e+12 0.350 0.000
1200. S(150) + S(324) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -2.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.76
S298 (cal/mol*K) = -47.23
G298 (kcal/mol) = -70.69
! Template reaction: R_Recombination ! Flux pairs: S(324), S(205); S(150), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.6 to 0.0 kJ/mol. S(150)+S(324)=S(205) 2.631310e-05 4.712 0.000
1201. S(162) + S(314) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.70
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = -79.62
! Template reaction: R_Recombination ! Flux pairs: S(314), S(205); S(162), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. S(162)+S(314)=S(205) 2.631310e-05 4.712 0.000
1202. S(148) + S(323) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -2.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -44.73
G298 (kcal/mol) = -71.37
! Template reaction: R_Recombination ! Flux pairs: S(323), S(205); S(148), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.6 to 0.0 kJ/mol. S(148)+S(323)=S(205) 2.631310e-05 4.712 0.000
1203. S(325) + S(144) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -8.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -47.12
G298 (kcal/mol) = -75.38
! Template reaction: R_Recombination ! Flux pairs: S(325), S(205); S(144), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.4 to 0.0 kJ/mol. S(325)+S(144)=S(205) 2.631310e-05 4.712 0.000
1204. CH2FO(326) + S(146) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(205); S(146), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+S(146)=S(205) 2.631310e-05 4.712 0.000
1205. H(3) + S(647) S(205) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(647), S(205); H(3), S(205); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(647)=S(205) 1.000000e+13 0.000 0.000
1206. S(205) S(478) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(205), S(478); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(205)=S(478) 2.000000e+13 0.000 71.463
1207. OF(330) + S(648) S(205) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(648), S(205); OF(330), S(205); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(648)=S(205) 2.860451e+02 2.818 55.400
1208. CHFCF2(55) + S(308) S(205) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(205); S(308), S(205); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(308)=S(205) 1.790000e-05 3.970 78.700
1209. S(649) S(205) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(649), S(205); ! Estimated from node F S(649)=S(205) 8.889520e+10 0.725 49.724
1210. S(650) S(205) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(650), S(205); ! Estimated from node Root S(650)=S(205) 4.627090e+20 -1.976 37.958
1211. HF(38) + S(651) S(205) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(651), S(205); HF(38), S(205); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(651)=S(205) 1.091560e+05 1.865 35.280
1212. F2(78) + S(652) S(205) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.01056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(652), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(652)=S(205) 1.186544e+02 2.636 2.154
1213. F2(78) + S(653) S(205) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+1.9+3.1+3.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(653), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(653)=S(205) 1.186544e+02 2.636 9.573
1214. F2(78) + S(654) S(205) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.63697,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.29
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -112.11
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(654), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(654)=S(205) 1.186544e+02 2.636 1.825
1215. F2(78) + S(655) S(205) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.96823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(655), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(655)=S(205) 1.186544e+02 2.636 1.665
1216. F2(78) + S(656) S(205) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(656), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(656)=S(205) 1.186544e+02 2.636 1.700
1217. HF(38) + S(657) S(205) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.8-2.2-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(657), S(205); HF(38), S(205); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(657)=S(205) 4.141110e+06 1.297 47.286
1219. OH(6) + S(658) H2O(2) + S(205) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(658), S(205); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(658)=H2O(2)+S(205) 1.088930e+09 1.298 0.000
1220. OH(6) + S(659) H2O(2) + S(205) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(659), S(205); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(659)=H2O(2)+S(205) 7.349640e+08 1.465 0.000
1221. CF2(43) + S(314) S(637) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(637); S(314), S(637); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(314)=S(637) 6.683730e-01 3.599 83.460 DUPLICATE
1222. C3F7(147) + S(304) S(637) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+2.1+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.64
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -51.41
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(637); C3F7(147), S(637); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F7(147)+S(304)=S(637) 1.051407e+60 -13.541 51.873
1223. C2F5(153) + S(302) S(637) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+1.9+3.3+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -49.46
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(637); C2F5(153), S(637); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(302)=S(637) 1.051407e+60 -13.541 52.652
1224. S(307) + C4F9(145) S(637) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+2.2+3.6+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.61
S298 (cal/mol*K) = -38.98
G298 (kcal/mol) = -53.99
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(637); C4F9(145), S(637); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+C4F9(145)=S(637) 1.051407e+60 -13.541 51.095
1225. CHF(40) + S(660) S(637) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.5-0.6+0.9
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(131.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(637); S(660), S(637); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(660)=S(637) 2.125530e-01 3.341 31.320
1226. F(37) + S(661) S(637) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(661), S(637); F(37), S(637); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(661)=S(637) 1.575000e+13 0.000 12.911
1228. F(37) + S(662) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(662), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.9 to 0.0 kJ/mol. F(37)+S(662)=S(637) 2.631310e-05 4.712 0.000
1229. F(37) + S(663) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -24.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(663), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(663)=S(637) 2.631310e-05 4.712 0.000
1230. F(37) + S(664) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -19.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: S(664), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+S(664)=S(637) 2.631310e-05 4.712 0.000
1231. F(37) + S(665) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24
! Template reaction: R_Recombination ! Flux pairs: S(665), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(665)=S(637) 2.631310e-05 4.712 0.000
1232. F(37) + S(666) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(666), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.5 to 0.0 kJ/mol. F(37)+S(666)=S(637) 2.631310e-05 4.712 0.000
1233. OH(6) + S(667) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(637); S(667), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(667)=S(637) 7.700000e+13 0.000 0.000
1234. H(3) + S(668) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(637); S(668), S(637); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(668)=S(637) 2.210370e+12 0.350 0.000
1235. C3F6(163) + S(323) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.6+4.5+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(4.52072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = -44.57
G298 (kcal/mol) = -65.93
! Template reaction: R_Recombination ! Flux pairs: S(323), S(637); C3F6(163), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C3F6(163)+S(323)=S(637) 5.262620e-05 4.712 1.080
1236. S(325) + C4F8(157) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -82.81
S298 (cal/mol*K) = -45.97
G298 (kcal/mol) = -69.12
! Template reaction: R_Recombination ! Flux pairs: S(325), S(637); C4F8(157), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.2 to 0.0 kJ/mol. S(325)+C4F8(157)=S(637) 5.262620e-05 4.712 0.000
1237. C2F4(164) + S(324) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.8+4.6+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(1.41425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -47.17
G298 (kcal/mol) = -67.54
! Template reaction: R_Recombination ! Flux pairs: S(324), S(637); C2F4(164), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(324)=S(637) 5.262620e-05 4.712 0.338
1238. CH2FO(326) + C5F10(207) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -79.29
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(637); C5F10(207), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+C5F10(207)=S(637) 5.262620e-05 4.712 0.000
1239. H(3) + S(669) S(637) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(669), S(637); H(3), S(637); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(669)=S(637) 1.000000e+13 0.000 0.000
1240. S(637) S(502) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(637), S(502); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(637)=S(502) 2.000000e+13 0.000 71.463
1241. OF(330) + S(670) S(637) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(670), S(637); OF(330), S(637); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(670)=S(637) 2.860451e+02 2.818 55.400
1242. CHFCF2(55) + S(342) S(637) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(637); S(342), S(637); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(342)=S(637) 1.790000e-05 3.970 78.700
1243. F(37) + S(671) S(637) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(637); S(671), S(637); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(671)=S(637) 1.000000e+13 0.000 0.000
1244. CF2(168) + S(314) S(637) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14
! Template reaction: Birad_R_Recombination ! Flux pairs: S(314), S(637); CF2(168), S(637); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(314)=S(637) 2.044948e+12 0.382 -0.415
1245. HF(38) + S(672) S(637) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(672), S(637); HF(38), S(637); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(672)=S(637) 1.091560e+05 1.865 35.280
1246. F2(78) + S(673) S(637) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.55882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.54
S298 (cal/mol*K) = -37.62
G298 (kcal/mol) = -112.33
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(673), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(673)=S(637) 1.186544e+02 2.636 1.807
1247. F2(78) + S(674) S(637) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.96823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(674), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(674)=S(637) 1.186544e+02 2.636 1.665
1248. F2(78) + S(675) S(637) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.0+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(12.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -100.95
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(675), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(675)=S(637) 1.186544e+02 2.636 2.891
1249. F2(78) + S(676) S(637) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(676), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(676)=S(637) 1.186544e+02 2.636 1.700
1250. HF(38) + S(677) S(637) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.8-2.2-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(677), S(637); HF(38), S(637); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(677)=S(637) 4.141110e+06 1.297 47.286
1252. F(37) + S(632) S(637) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(637); S(632), S(637); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(632)=S(637) 5.185060e+11 0.472 0.000
1253. CF2(43) + S(314) S(637) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: halocarbene_recombination ! Flux pairs: S(314), S(637); CF2(43), S(637); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(314)=S(637) 7.867230e+08 1.250 0.000 DUPLICATE
1256. S(637) S(680) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+0.5+4.8+7.2
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(203.412,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -19.36
! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(680); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(637)=S(680) 7.266320e-03 4.430 48.617
1257. S(637) S(681) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+1.4+5.3+7.4
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(178.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -24.90
! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(681); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(637)=S(681) 1.861606e-02 4.168 42.767
1258. S(637) S(682) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+2.0+5.2+6.8
Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(172.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -12.90
! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(682); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(637)=S(682) 3.297060e+07 1.153 41.153
1259. S(637) S(683) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(683); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(637)=S(683) 2.015260e+12 0.188 35.865
1260. S(637) S(684) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+1.7+4.9+6.5
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(171.422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -13.36
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -13.29
! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(684); ! Estimated from node R5nF S(637)=S(684) 1.648530e+07 1.153 40.971
1261. OH(6) + S(685) H2O(2) + S(637) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.9+7.3
Arrhenius(A=(0.000108079,'m^3/(mol*s)'), n=3.43515, Ea=(1.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br""")
H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(685), S(637); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(685)=H2O(2)+S(637) 1.080790e+02 3.435 0.242
1262. CF2(43) + S(360) S(678) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(678); S(360), S(678); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(360)=S(678) 6.683730e-01 3.599 83.460 DUPLICATE
1263. C3HF5(368) + S(371) S(678) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+2.1+3.5+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.53
S298 (cal/mol*K) = -37.75
G298 (kcal/mol) = -52.28
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(678); S(371), S(678); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3HF5(368)+S(371)=S(678) 1.051407e+60 -13.541 51.915
1264. S(369) + C4HF7(616) S(678) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+2.3+3.6+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -38.46
G298 (kcal/mol) = -54.88
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(678); S(369), S(678); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(369)+C4HF7(616)=S(678) 1.051407e+60 -13.541 50.808
1265. C2HF3(370) + S(372) S(678) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+2.8+4.0+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -59.95
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(678); S(372), S(678); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(372)=S(678) 1.051407e+60 -13.541 48.486
1266. CF2(43) + S(360) S(678) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.322,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(678); S(360), S(678); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(360)=S(678) 6.680180e-05 4.730 32.582 DUPLICATE
1267. CHF(40) + S(686) S(678) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.5-0.0+1.8
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(678); S(686), S(678); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(686)=S(678) 1.488495e+01 3.306 39.082
1269. F(37) + S(688) S(678) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(53.6989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = -24.67
G298 (kcal/mol) = -45.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(688), S(678); F(37), S(678); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(688)=S(678) 1.575000e+13 0.000 12.834
1270. S(375) + C4HF8(252) S(678) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+2.8+3.5+3.9
Arrhenius(A=(3.00196e-07,'m^3/(mol*s)'), n=3.22539, Ea=(6.75287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R""")
H298 (kcal/mol) = -32.69
S298 (cal/mol*K) = -36.75
G298 (kcal/mol) = -21.74
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(375), S(678); C4HF8(252), S(678); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R S(375)+C4HF8(252)=S(678) 3.001960e-01 3.225 1.614
1271. F(37) + S(689) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -24.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(689), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(689)=S(678) 2.631310e-05 4.712 0.000
1272. F(37) + S(690) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -19.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: S(690), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+S(690)=S(678) 2.631310e-05 4.712 0.000
1273. F(37) + S(691) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: S(691), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.6 to 0.0 kJ/mol. F(37)+S(691)=S(678) 2.631310e-05 4.712 0.000
1274. F(37) + S(692) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -98.12
! Template reaction: R_Recombination ! Flux pairs: S(692), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.0 to 0.0 kJ/mol. F(37)+S(692)=S(678) 2.631310e-05 4.712 0.000
1275. F(37) + S(693) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -32.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(693), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+S(693)=S(678) 2.631310e-05 4.712 0.000
1276. H(3) + S(694) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(678); S(694), S(678); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(694)=S(678) 2.210370e+12 0.350 0.000
1277. C3HF6(376) + S(382) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.96328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -66.16
! Template reaction: R_Recombination ! Flux pairs: S(382), S(678); C3HF6(376), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C3HF6(376)+S(382)=S(678) 2.631310e-05 4.712 0.708
1278. C2HF4(69) + S(384) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -1.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = -48.65
G298 (kcal/mol) = -69.07
! Template reaction: R_Recombination ! Flux pairs: S(384), S(678); C2HF4(69), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -1.1 to 0.0 kJ/mol. C2HF4(69)+S(384)=S(678) 2.631310e-05 4.712 0.000
1279. S(383) + C4HF8(252) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.5+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.421125,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = -43.14
G298 (kcal/mol) = -69.51
! Template reaction: R_Recombination ! Flux pairs: S(383), S(678); C4HF8(252), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R S(383)+C4HF8(252)=S(678) 2.631310e-05 4.712 0.101
1280. CHF2(82) + S(350) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -5.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54
! Template reaction: R_Recombination ! Flux pairs: S(350), S(678); CHF2(82), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.8 to 0.0 kJ/mol. CHF2(82)+S(350)=S(678) 2.631310e-05 4.712 0.000
1281. H(3) + S(669) S(678) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -1.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75
! Template reaction: R_Recombination ! Flux pairs: S(669), S(678); H(3), S(678); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(669)=S(678) 1.000000e+13 0.000 0.000
1282. S(678) S(695) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+4.0+7.0+8.5
Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")
H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -3.50
! Template reaction: 1,2_shiftC ! Flux pairs: S(678), S(695); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(678)=S(695) 1.330000e+08 1.360 37.600
1283. F(37) + S(696) S(678) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -131.49
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -122.98
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(678); S(696), S(678); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(696)=S(678) 1.000000e+13 0.000 0.000
1284. OH(6) + S(697) S(678) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(43772.1,'m^3/(mol*s)'), n=0.920148, Ea=(-2.95992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -97.17
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -88.17
! Template reaction: Birad_R_Recombination ! Flux pairs: OH(6), S(678); S(697), S(678); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination OH(6)+S(697)=S(678) 4.377214e+10 0.920 -0.707
1285. CHFO(388) + S(259) S(678) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.95
S298 (cal/mol*K) = -38.62
G298 (kcal/mol) = -98.44
! Template reaction: Birad_R_Recombination ! Flux pairs: S(259), S(678); CHFO(388), S(678); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CHFO(388)+S(259)=S(678) 2.044948e+12 0.382 -0.415
1286. F2(78) + S(698) S(678) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.62339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.33
S298 (cal/mol*K) = -35.86
G298 (kcal/mol) = -112.65
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(698), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(698)=S(678) 1.186544e+02 2.636 1.822
1287. F2(78) + S(699) S(678) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.74124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -111.57
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(699), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(699)=S(678) 1.186544e+02 2.636 1.850
1288. F2(78) + S(700) S(678) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.0+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(11.977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -102.36
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(700), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(700)=S(678) 1.186544e+02 2.636 2.863
1289. F2(78) + S(701) S(678) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(701), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(701)=S(678) 1.186544e+02 2.636 1.583
1290. HF(38) + S(702) S(678) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.7-2.0-0.2
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(702), S(678); HF(38), S(678); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(702)=S(678) 4.141110e+06 1.297 46.523
1291. OH(6) + S(703) S(678) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.1
Arrhenius(A=(37018.9,'m^3/(mol*s)'), n=0.7539, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C""")
H298 (kcal/mol) = -95.46
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -85.80
! Template reaction: halocarbene_recombination ! Flux pairs: OH(6), S(678); S(703), S(678); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C OH(6)+S(703)=S(678) 3.701890e+10 0.754 0.000
1292. CHFO(394) + S(259) S(678) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -66.82
S298 (cal/mol*K) = -15.19
G298 (kcal/mol) = -62.30
! Template reaction: halocarbene_recombination ! Flux pairs: S(259), S(678); CHFO(394), S(678); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CHFO(394)+S(259)=S(678) 7.867230e+08 1.250 0.000
1294. S(678) S(704) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4+0.0+4.5+6.9
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(212.883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -14.48
! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(704); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(678)=S(704) 7.266320e-03 4.430 50.880
1295. S(678) S(705) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+0.4+4.6+6.9
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(198.255,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -14.48
! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(705); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(678)=S(705) 1.861606e-02 4.168 47.384
1296. S(678) S(706) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.6+4.9+6.6
Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(180.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -8.95
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -8.98
! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(706); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(678)=S(706) 3.297060e+07 1.153 43.023
1297. S(678) S(707) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.4+7.2+8.7
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(162.798,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.48
! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(707); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(678)=S(707) 2.015260e+12 0.188 38.910
1298. S(678) S(708) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+0.8+4.4+6.3
Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(194.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -1.39
! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(708); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(678)=S(708) 3.297060e+07 1.153 46.396
1299. OH(6) + S(685) H2O(2) + S(678) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.3+5.5+5.5
Arrhenius(A=(9.77195e+12,'m^3/(mol*s)'), n=-2.00721, Ea=(31.7257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.8199953006318086, var=26.716084822081505, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R""")
H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -21.87
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(685), S(678); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R OH(6)+S(685)=H2O(2)+S(678) 9.771950e+18 -2.007 7.583
1300. CF2(43) + S(709) S(361) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(361); S(709), S(361); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(709)=S(361) 6.683730e-01 3.599 83.460 DUPLICATE
1301. S(710) + C3HF5(368) S(361) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.16
S298 (cal/mol*K) = -39.58
G298 (kcal/mol) = -55.36
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(361); S(710), S(361); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(710)+C3HF5(368)=S(361) 1.051407e+60 -13.541 50.487
1302. CHF2O(711) + C4HF7(616) S(361) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+3.1+4.1+4.1
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(194.241,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -77.77
S298 (cal/mol*K) = -41.12
G298 (kcal/mol) = -65.51
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(361); CHF2O(711), S(361); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CHF2O(711)+C4HF7(616)=S(361) 7.009380e+59 -13.541 46.425
1303. C2HF3(370) + S(712) S(361) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+2.9+4.0+4.1
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(201.764,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -73.01
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = -60.81
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(361); S(712), S(361); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(712)=S(361) 1.051407e+60 -13.541 48.223
1304. CF2(43) + S(709) S(361) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.322,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(361); S(709), S(361); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(709)=S(361) 6.680180e-05 4.730 32.582 DUPLICATE
1305. CHF(40) + S(713) S(361) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.5-0.0+1.8
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(361); S(713), S(361); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(713)=S(361) 1.488495e+01 3.306 39.082
1306. F(37) + S(714) S(361) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+4.6+3.9+3.4
Arrhenius(A=(4.08261e+20,'m^3/(mol*s)'), n=-5.07836, Ea=(15.5688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = -32.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(714), S(361); F(37), S(361); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O F(37)+S(714)=S(361) 4.082610e+26 -5.078 3.721
1308. H(3) + S(373) S(361) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.3+6.1+6.5
Arrhenius(A=(15.9,'m^3/(mol*s)'), n=1.84, Ea=(28.1096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2R!H->N_N-1R!H->N_2COS->O_Ext-1COS-R_Ext-1COS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H',), comment="""Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_2COS->O_Ext-1COS-R_Ext-1COS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H""")
H298 (kcal/mol) = -14.76
S298 (cal/mol*K) = -25.16
G298 (kcal/mol) = -7.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(373), S(361); H(3), S(361); ! Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_2COS->O_Ext-1COS-R_Ext-1COS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H H(3)+S(373)=S(361) 1.590000e+07 1.840 6.718
1309. F(37) + S(715) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.38316e+06,'m^3/(mol*s)'), n=1.31229e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.016021952005170214, var=0.3543710496450803, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(715), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(715)=S(361) 7.383160e+12 0.000 0.000
1310. F(37) + S(716) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(716), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(716)=S(361) 9.040000e+12 0.000 0.000
1311. F(37) + S(717) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: S(717), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(717)=S(361) 9.040000e+12 0.000 0.000
1312. F(37) + S(718) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.55564e+07,'m^3/(mol*s)'), n=-5.63145e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7121440562946592, var=2.9508506800589083, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C""")
H298 (kcal/mol) = -109.69
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -98.18
! Template reaction: R_Recombination ! Flux pairs: S(718), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C F(37)+S(718)=S(361) 1.555640e+13 -0.000 0.000
1313. F(37) + S(719) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.38316e+06,'m^3/(mol*s)'), n=1.31229e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.016021952005170214, var=0.3543710496450803, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(719), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(719)=S(361) 7.383160e+12 0.000 0.000
1314. S(720) + C3HF6(376) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -84.19
S298 (cal/mol*K) = -47.28
G298 (kcal/mol) = -70.09
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(361); S(720), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R S(720)+C3HF6(376)=S(361) 9.040000e+12 0.000 0.000
1315. C2HF4(69) + S(721) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -84.01
S298 (cal/mol*K) = -48.17
G298 (kcal/mol) = -69.65
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(361); S(721), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R C2HF4(69)+S(721)=S(361) 9.040000e+12 0.000 0.000
1316. CHFO(722) + C4HF8(252) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -85.21
S298 (cal/mol*K) = -43.66
G298 (kcal/mol) = -72.20
! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(361); CHFO(722), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHFO(722)+C4HF8(252)=S(361) 9.040000e+12 0.000 0.000
1317. CHF2(82) + S(723) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(361); S(723), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHF2(82)+S(723)=S(361) 9.040000e+12 0.000 0.000
1318. H(3) + S(381) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(381), S(361); H(3), S(361); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(381)=S(361) 2.210370e+12 0.350 0.000
1319. H(3) + S(349) S(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75
! Template reaction: R_Recombination ! Flux pairs: H(3), S(361); S(349), S(361); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(349)=S(361) 2.210370e+12 0.350 0.000
1320. O(5) + S(724) S(361) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -99.78
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -89.73
! Template reaction: Birad_R_Recombination ! Flux pairs: S(724), S(361); O(5), S(361); ! Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(5)+S(724)=S(361) 1.667731e+09 1.126 -1.983
1321. F2(78) + S(725) S(361) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.94462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.54
S298 (cal/mol*K) = -37.11
G298 (kcal/mol) = -114.48
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(725), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(725)=S(361) 1.186544e+02 2.636 1.660
1322. F2(78) + S(726) S(361) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.7+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.24487,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -127.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -116.57
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(726), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(726)=S(361) 1.186544e+02 2.636 1.493
1323. F2(78) + S(727) S(361) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.2+3.9+4.4
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(15.7602,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -103.46
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -92.56
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(727), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(727)=S(361) 1.186544e+02 2.636 3.767
1324. F2(78) + S(728) S(361) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(728), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(728)=S(361) 1.186544e+02 2.636 1.583
1325. HF(38) + S(729) S(361) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-10.0-4.9-2.4
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(277.913,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = -34.31
G298 (kcal/mol) = 32.20
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(729), S(361); HF(38), S(361); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(729)=S(361) 4.141110e+06 1.297 66.423
1326. HF(38) + S(730) S(361) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.7-2.0-0.2
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(730), S(361); HF(38), S(361); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(730)=S(361) 4.141110e+06 1.297 46.523
1327. S(731) S(361) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+5.9+7.7+8.6
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(91.1234,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -63.47
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -62.51
! Template reaction: intra_halogen_migration ! Flux pairs: S(731), S(361); ! Estimated from node R5nF S(731)=S(361) 1.648530e+07 1.153 21.779
1328. S(732) S(361) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+4.8+7.5+8.9
Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(107.756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")
H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -68.98
! Template reaction: intra_halogen_migration ! Flux pairs: S(732), S(361); ! Estimated from node R3F S(732)=S(361) 9.308030e-03 4.168 25.754
1329. S(733) S(361) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.0+7.7+8.7
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(90.2812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -63.01
! Template reaction: intra_halogen_migration ! Flux pairs: S(733), S(361); ! Estimated from node R5nF S(733)=S(361) 1.648530e+07 1.153 21.578
1330. S(734) S(361) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+7.7+9.4+10.3
Arrhenius(A=(4.69879e+07,'s^-1'), n=1.42748, Ea=(81.4373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05505882546177618, var=61.63242994454046, Tref=1000.0, N=11, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -71.60
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -71.17
! Template reaction: intra_halogen_migration ! Flux pairs: S(734), S(361); ! Estimated from node F S(734)=S(361) 4.698790e+07 1.427 19.464
1331. S(735) S(361) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+6.4+8.0+8.9
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(81.5732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -71.10
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -70.60
! Template reaction: intra_halogen_migration ! Flux pairs: S(735), S(361); ! Estimated from node R5nF S(735)=S(361) 1.648530e+07 1.153 19.496
1332. OH(6) + S(366) H2O(2) + S(361) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.5+5.7+5.8
Arrhenius(A=(6.07643e+06,'m^3/(mol*s)'), n=-0.212667, Ea=(11.4994,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N""")
H298 (kcal/mol) = -12.72
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -13.21
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(366), S(361); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N OH(6)+S(366)=H2O(2)+S(361) 6.076430e+12 -0.213 2.748
1333. CF2(43) + C3HF6(376) C4HF8(252) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.0-13.9-7.3-3.8
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(345.514,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -53.19
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -40.51
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF8(252); C3HF6(376), C4HF8(252); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C3HF6(376)=C4HF8(252) 2.227910e-01 3.599 82.580 DUPLICATE
1334. C2F5(153) + C2HF3(370) C4HF8(252) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+4.2+4.2
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(194.942,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.32
S298 (cal/mol*K) = -43.69
G298 (kcal/mol) = -64.30
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C4HF8(252); C2F5(153), C4HF8(252); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C2HF3(370)=C4HF8(252) 1.051407e+60 -13.541 46.592
1335. CF2(43) + C3HF6(376) C4HF8(252) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4-3.0+0.2+2.0
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(133.507,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -53.19
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -40.51
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF8(252); C3HF6(376), C4HF8(252); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C3HF6(376)=C4HF8(252) 6.680180e-05 4.730 31.909 DUPLICATE
1336. CHF(40) + C3F7(147) C4HF8(252) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7-3.3+0.1+1.9
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = -40.00
G298 (kcal/mol) = -67.33
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C4HF8(252); C3F7(147), C4HF8(252); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3F7(147)=C4HF8(252) 1.488495e+01 3.306 38.408
1337. F(37) + C4HF7(549) C4HF8(252) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.8+5.6+6.0
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(46.0564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -60.05
S298 (cal/mol*K) = -30.39
G298 (kcal/mol) = -51.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4HF7(549), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4HF7(549)=C4HF8(252) 1.575000e+13 0.000 11.008
1338. CF2CF2(61) + C2HF4(69) C4HF8(252) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.6+5.1+5.5
Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(6.55736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -39.93
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -28.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C4HF8(252); C2HF4(69), C4HF8(252); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+C2HF4(69)=C4HF8(252) 5.040000e+03 2.410 1.567
1339. F(37) + C4HF7(548) C4HF8(252) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -35.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -114.05
S298 (cal/mol*K) = -39.58
G298 (kcal/mol) = -102.26
! Template reaction: R_Recombination ! Flux pairs: C4HF7(548), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -35.7 to 0.0 kJ/mol. F(37)+C4HF7(548)=C4HF8(252) 2.631310e-05 4.712 0.000
1340. F(37) + C4HF7(736) C4HF8(252) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -35.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -113.65
S298 (cal/mol*K) = -40.42
G298 (kcal/mol) = -101.61
! Template reaction: R_Recombination ! Flux pairs: C4HF7(736), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -35.3 to 0.0 kJ/mol. F(37)+C4HF7(736)=C4HF8(252) 2.631310e-05 4.712 0.000
1341. F(37) + C4HF7(737) C4HF8(252) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -37.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -115.71
S298 (cal/mol*K) = -37.49
G298 (kcal/mol) = -104.54
! Template reaction: R_Recombination ! Flux pairs: C4HF7(737), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -37.3 to 0.0 kJ/mol. F(37)+C4HF7(737)=C4HF8(252) 2.631310e-05 4.712 0.000
1342. C2F4(164) + C2HF4(69) C4HF8(252) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -5.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.06
S298 (cal/mol*K) = -50.05
G298 (kcal/mol) = -72.14
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C4HF8(252); C2F4(164), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -5.5 to 0.0 kJ/mol. C2F4(164)+C2HF4(69)=C4HF8(252) 5.262620e-05 4.712 0.000
1343. CHF2(82) + C3F6(163) C4HF8(252) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -7.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.60
S298 (cal/mol*K) = -47.24
G298 (kcal/mol) = -74.52
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C4HF8(252); C3F6(163), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -7.4 to 0.0 kJ/mol. CHF2(82)+C3F6(163)=C4HF8(252) 5.262620e-05 4.712 0.000
1345. F(37) + C4HF7(738) C4HF8(252) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -107.91
S298 (cal/mol*K) = -30.51
G298 (kcal/mol) = -98.82
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4HF8(252); C4HF7(738), C4HF8(252); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4HF7(738)=C4HF8(252) 1.000000e+13 0.000 0.000
1346. CF2(168) + C3HF6(376) C4HF8(252) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.94
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -97.26
! Template reaction: Birad_R_Recombination ! Flux pairs: C3HF6(376), C4HF8(252); CF2(168), C4HF8(252); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C3HF6(376)=C4HF8(252) 2.044948e+12 0.382 -0.415
1347. F2(78) + C4HF6(611) C4HF8(252) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.6585,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.51
S298 (cal/mol*K) = -37.61
G298 (kcal/mol) = -115.31
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF6(611), C4HF8(252); F2(78), C4HF8(252); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF6(611)=C4HF8(252) 1.186544e+02 2.636 1.591
1348. F2(78) + C4HF6(739) C4HF8(252) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.06192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.50
S298 (cal/mol*K) = -38.59
G298 (kcal/mol) = -121.00
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF6(739), C4HF8(252); F2(78), C4HF8(252); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF6(739)=C4HF8(252) 1.186544e+02 2.636 1.210
1350. F(37) + C4HF7(616) C4HF8(252) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -108.62
S298 (cal/mol*K) = -32.84
G298 (kcal/mol) = -98.83
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4HF8(252); C4HF7(616), C4HF8(252); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4HF7(616)=C4HF8(252) 5.185060e+11 0.472 0.000
1351. CF2(43) + C3HF6(376) C4HF8(252) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -53.19
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -40.51
! Template reaction: halocarbene_recombination ! Flux pairs: C3HF6(376), C4HF8(252); CF2(43), C4HF8(252); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C3HF6(376)=C4HF8(252) 7.867230e+08 1.250 0.000 DUPLICATE
1352. C4HF8(252) C4HF8(587) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-0.1+4.3+6.6
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(208.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.53
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -9.93
! Template reaction: intra_halogen_migration ! Flux pairs: C4HF8(252), C4HF8(587); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C4HF8(252)=C4HF8(587) 1.861606e-02 4.168 49.762
1353. C4HF8(252) C4HF8(588) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.3+7.2+8.7
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(163.659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.17
S298 (cal/mol*K) = 0.05
G298 (kcal/mol) = -9.18
! Template reaction: intra_halogen_migration ! Flux pairs: C4HF8(252), C4HF8(588); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C4HF8(252)=C4HF8(588) 2.015260e+12 0.188 39.115
1354. C4HF8(252) C4HF8(589) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8-0.6+4.1+6.6
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(225.623,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -7.95
! Template reaction: intra_halogen_migration ! Flux pairs: C4HF8(252), C4HF8(589); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 C4HF8(252)=C4HF8(589) 7.266320e-03 4.430 53.925
1356. F(37) + HCO(14) CHFO(47) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.55383e+07,'m^3/(mol*s)'), n=7.91731e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4106194988574241, var=0.041321879286125504, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_N-3BrCO->Br_3CO->O',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_N-3BrCO->Br_3CO->O""")
H298 (kcal/mol) = -120.77
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = -111.05
! Template reaction: R_Recombination ! Flux pairs: HCO(14), CHFO(47); F(37), CHFO(47); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_N-3BrCO->Br_3CO->O F(37)+HCO(14)=CHFO(47) 1.553830e+13 0.000 0.000
1357. H(3) + CFO(51) CHFO(47) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+2.0+2.5+2.9
Arrhenius(A=(9.98266e-07,'m^3/(mol*s)'), n=2.68204, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2693008724972855, var=814.5040851448289, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_N-4R!H->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_N-4R!H->C Ea raised from -1.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.84
S298 (cal/mol*K) = -27.97
G298 (kcal/mol) = -92.50
! Template reaction: R_Recombination ! Flux pairs: H(3), CHFO(47); CFO(51), CHFO(47); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_N-4R!H->C ! Ea raised from -1.6 to 0.0 kJ/mol. H(3)+CFO(51)=CHFO(47) 9.982660e-01 2.682 0.000
1358. OH(6) + CH2FO(326) H2O(2) + CHFO(47) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=3.4192e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -102.06
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); CH2FO(326), CHFO(47); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O OH(6)+CH2FO(326)=H2O(2)+CHFO(47) 2.410000e+13 0.000 0.000
1359. OH(6) + CH2FO(741) H2O(2) + CHFO(47) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -108.26
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = -107.83
! Template reaction: Disproportionation ! Flux pairs: CH2FO(741), CHFO(47); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O ! Multiplied by reaction path degeneracy 2.0 OH(6)+CH2FO(741)=H2O(2)+CHFO(47) 2.000000e+13 0.000 0.000
1360. CF2(43) + S(742) S(740) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.7-7.0-3.5
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -40.21
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(740); S(742), S(740); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(742)=S(740) 4.455820e-01 3.599 82.930 DUPLICATE
1361. CHF3(42) + C3HF5(368) S(740) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+2.5+3.8+3.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(207.933,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -69.18
S298 (cal/mol*K) = -41.86
G298 (kcal/mol) = -56.71
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(740); CHF3(42), S(740); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3HF5(368)=S(740) 1.051407e+60 -13.541 49.697
1362. C2HF3(370) + C2HF5(81) S(740) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+3.1+4.1+4.2
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(197.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -75.88
S298 (cal/mol*K) = -44.01
G298 (kcal/mol) = -62.77
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(740); C2HF5(81), S(740); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C2HF5(81)=S(740) 1.051407e+60 -13.541 47.132
1363. CF2(43) + S(742) S(740) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2-2.7+0.5+2.2
Arrhenius(A=(1.33604e-10,'m^3/(mol*s)'), n=4.72997, Ea=(134.624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -40.21
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(740); S(742), S(740); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(742)=S(740) 1.336036e-04 4.730 32.176 DUPLICATE
1364. HF(38) + C4HF7(616) S(740) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.1+4.9+5.3
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(31.4075,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -72.97
S298 (cal/mol*K) = -38.78
G298 (kcal/mol) = -61.41
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(740); HF(38), S(740); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4HF7(616)=S(740) 2.246440e+07 1.448 7.507
1365. CHF(40) + C3HF7(232) S(740) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7-3.3+0.1+1.9
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.45
S298 (cal/mol*K) = -40.12
G298 (kcal/mol) = -67.49
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(740); C3HF7(232), S(740); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3HF7(232)=S(740) 1.488495e+01 3.306 38.341
1366. F(37) + S(621) S(740) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.851408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -113.11
S298 (cal/mol*K) = -41.39
G298 (kcal/mol) = -100.78
! Template reaction: R_Recombination ! Flux pairs: S(621), S(740); F(37), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(621)=S(740) 1.000000e+12 0.000 0.203
1367. F(37) + S(743) S(740) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.690932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -113.62
S298 (cal/mol*K) = -37.36
G298 (kcal/mol) = -102.49
! Template reaction: R_Recombination ! Flux pairs: S(743), S(740); F(37), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(743)=S(740) 1.000000e+12 0.000 0.165
1368. C2HF4(69) + C2HF4(69) S(740) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.3+4.1+4.7
Arrhenius(A=(1.31566e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -7.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.85
S298 (cal/mol*K) = -51.45
G298 (kcal/mol) = -73.52
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(740); C2HF4(69), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -7.7 to 0.0 kJ/mol. C2HF4(69)+C2HF4(69)=S(740) 1.315655e-05 4.712 0.000
1369. CHF2(82) + C3HF6(376) S(740) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -7.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.96
S298 (cal/mol*K) = -48.57
G298 (kcal/mol) = -74.49
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(740); CHF2(82), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -7.9 to 0.0 kJ/mol. CHF2(82)+C3HF6(376)=S(740) 2.631310e-05 4.712 0.000
1371. F2(78) + S(744) S(740) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.7
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.48771,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -134.95
S298 (cal/mol*K) = -39.16
G298 (kcal/mol) = -123.28
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(744), S(740); F2(78), S(740); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(744)=S(740) 1.186544e+02 2.636 1.073
1372. F2(78) + S(745) S(740) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.06171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -132.50
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -121.10
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(745), S(740); F2(78), S(740); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(745)=S(740) 1.186544e+02 2.636 1.210
1374. CF2(43) + S(361) S(679) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.8-13.5-6.8-3.3
Arrhenius(A=(8.91164e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(679); S(361), S(679); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 4.0 CF2(43)+S(361)=S(679) 8.911640e-01 3.599 83.460 DUPLICATE
1375. S(710) + C4HF7(616) S(679) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.16
S298 (cal/mol*K) = -39.58
G298 (kcal/mol) = -55.36
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(679); S(710), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(710)+C4HF7(616)=S(679) 1.051407e+60 -13.541 50.487
1376. C3HF5(368) + S(712) S(679) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+2.1+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(216.151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.18
S298 (cal/mol*K) = -39.52
G298 (kcal/mol) = -52.40
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(679); S(712), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3HF5(368)+S(712)=S(679) 1.051407e+60 -13.541 51.661
1377. CHF2O(711) + C5HF9(393) S(679) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+3.1+4.1+4.1
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(194.241,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -77.77
S298 (cal/mol*K) = -41.12
G298 (kcal/mol) = -65.51
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5HF9(393), S(679); CHF2O(711), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CHF2O(711)+C5HF9(393)=S(679) 7.009380e+59 -13.541 46.425
1378. C2HF3(370) + S(713) S(679) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+2.8+4.0+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -59.95
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(679); S(713), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(713)=S(679) 1.051407e+60 -13.541 48.486
1379. CF2(43) + S(361) S(679) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.322,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(679); S(361), S(679); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(361)=S(679) 6.680180e-05 4.730 32.582 DUPLICATE
1380. CHF(40) + S(746) S(679) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.5-0.0+1.8
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(679); S(746), S(679); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(746)=S(679) 1.488495e+01 3.306 39.082
1381. F(37) + S(747) S(679) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+4.6+3.9+3.4
Arrhenius(A=(4.08261e+20,'m^3/(mol*s)'), n=-5.07836, Ea=(15.5688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = -32.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(747), S(679); F(37), S(679); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O F(37)+S(747)=S(679) 4.082610e+26 -5.078 3.721
1384. F(37) + S(748) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.38316e+06,'m^3/(mol*s)'), n=1.31229e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.016021952005170214, var=0.3543710496450803, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(748), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(748)=S(679) 7.383160e+12 0.000 0.000
1385. F(37) + S(749) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(749), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(749)=S(679) 9.040000e+12 0.000 0.000
1386. F(37) + S(750) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: S(750), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(750)=S(679) 9.040000e+12 0.000 0.000
1387. F(37) + S(751) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: S(751), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(751)=S(679) 9.040000e+12 0.000 0.000
1388. F(37) + S(752) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.55564e+07,'m^3/(mol*s)'), n=-5.63145e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7121440562946592, var=2.9508506800589083, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C""")
H298 (kcal/mol) = -109.69
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -98.18
! Template reaction: R_Recombination ! Flux pairs: S(752), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C F(37)+S(752)=S(679) 1.555640e+13 -0.000 0.000
1389. F(37) + S(753) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.38316e+06,'m^3/(mol*s)'), n=1.31229e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.016021952005170214, var=0.3543710496450803, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(753), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(753)=S(679) 7.383160e+12 0.000 0.000
1390. C3HF6(376) + S(721) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -66.16
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(679); S(721), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R C3HF6(376)+S(721)=S(679) 9.040000e+12 0.000 0.000
1391. S(720) + C4HF8(252) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -82.33
S298 (cal/mol*K) = -44.79
G298 (kcal/mol) = -68.98
! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(679); S(720), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R S(720)+C4HF8(252)=S(679) 9.040000e+12 0.000 0.000
1392. C2HF4(69) + S(723) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = -48.65
G298 (kcal/mol) = -69.07
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(679); S(723), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R C2HF4(69)+S(723)=S(679) 9.040000e+12 0.000 0.000
1393. CHFO(722) + S(259) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -92.00
S298 (cal/mol*K) = -44.90
G298 (kcal/mol) = -78.62
! Template reaction: R_Recombination ! Flux pairs: S(259), S(679); CHFO(722), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHFO(722)+S(259)=S(679) 9.040000e+12 0.000 0.000
1394. CHF2(82) + S(349) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(679); S(349), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHF2(82)+S(349)=S(679) 9.040000e+12 0.000 0.000
1395. H(3) + S(694) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(694), S(679); H(3), S(679); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(694)=S(679) 2.210370e+12 0.350 0.000
1396. H(3) + S(668) S(679) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75
! Template reaction: R_Recombination ! Flux pairs: H(3), S(679); S(668), S(679); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(668)=S(679) 2.210370e+12 0.350 0.000
1397. O(5) + S(754) S(679) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -99.78
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -89.73
! Template reaction: Birad_R_Recombination ! Flux pairs: S(754), S(679); O(5), S(679); ! Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(5)+S(754)=S(679) 1.667731e+09 1.126 -1.983
1398. F2(78) + S(755) S(679) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.63697,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.29
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -112.11
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(755), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(755)=S(679) 1.186544e+02 2.636 1.825
1399. F2(78) + S(756) S(679) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.94462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.54
S298 (cal/mol*K) = -37.11
G298 (kcal/mol) = -114.48
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(756), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(756)=S(679) 1.186544e+02 2.636 1.660
1400. F2(78) + S(757) S(679) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.74124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -111.57
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(757), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(757)=S(679) 1.186544e+02 2.636 1.850
1401. F2(78) + S(758) S(679) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.2+3.9+4.4
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(15.7602,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -103.46
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -92.56
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(758), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(758)=S(679) 1.186544e+02 2.636 3.767
1402. F2(78) + S(759) S(679) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(759), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(759)=S(679) 1.186544e+02 2.636 1.583
1403. HF(38) + S(760) S(679) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-10.0-4.9-2.4
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(277.913,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = -34.31
G298 (kcal/mol) = 32.20
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(760), S(679); HF(38), S(679); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(760)=S(679) 4.141110e+06 1.297 66.423
1404. HF(38) + S(761) S(679) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.7-2.0-0.2
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(761), S(679); HF(38), S(679); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(761)=S(679) 4.141110e+06 1.297 46.523
1405. S(762) S(679) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+5.9+7.7+8.6
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(91.1234,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -63.47
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -62.51
! Template reaction: intra_halogen_migration ! Flux pairs: S(762), S(679); ! Estimated from node R5nF S(762)=S(679) 1.648530e+07 1.153 21.779
1406. S(763) S(679) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+5.6+7.5+8.5
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(97.7491,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -57.51
! Template reaction: intra_halogen_migration ! Flux pairs: S(763), S(679); ! Estimated from node R5nF S(763)=S(679) 1.648530e+07 1.153 23.363
1407. S(764) S(679) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+4.8+7.5+8.9
Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(107.756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")
H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -68.98
! Template reaction: intra_halogen_migration ! Flux pairs: S(764), S(679); ! Estimated from node R3F S(764)=S(679) 9.308030e-03 4.168 25.754
1408. S(765) S(679) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.0+7.7+8.7
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(90.2812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -63.01
! Template reaction: intra_halogen_migration ! Flux pairs: S(765), S(679); ! Estimated from node R5nF S(765)=S(679) 1.648530e+07 1.153 21.578
1409. S(766) S(679) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+7.7+9.4+10.3
Arrhenius(A=(4.69879e+07,'s^-1'), n=1.42748, Ea=(81.4373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05505882546177618, var=61.63242994454046, Tref=1000.0, N=11, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -71.60
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -71.17
! Template reaction: intra_halogen_migration ! Flux pairs: S(766), S(679); ! Estimated from node F S(766)=S(679) 4.698790e+07 1.427 19.464
1410. S(767) S(679) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+6.4+8.0+8.9
Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(81.5732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")
H298 (kcal/mol) = -71.10
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -70.60
! Template reaction: intra_halogen_migration ! Flux pairs: S(767), S(679); ! Estimated from node R5nF S(767)=S(679) 1.648530e+07 1.153 19.496
1411. OH(6) + S(685) H2O(2) + S(679) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.5+5.7+5.8
Arrhenius(A=(6.07643e+06,'m^3/(mol*s)'), n=-0.212667, Ea=(11.4994,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N""")
H298 (kcal/mol) = -12.73
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -13.21
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(685), S(679); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N OH(6)+S(685)=H2O(2)+S(679) 6.076430e+12 -0.213 2.748
1412. CF2(43) + C4HF8(252) S(259) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.5-14.5-7.6-3.9
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -44.54
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -32.97
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(259); C4HF8(252), S(259); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4HF8(252)=S(259) 4.455820e-01 3.599 86.691 DUPLICATE
1413. C2F5(153) + C3HF5(368) S(259) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+1.9+3.3+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -49.46
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(259); C2F5(153), S(259); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C3HF5(368)=S(259) 1.051407e+60 -13.541 52.652
1414. C2HF3(370) + C3F7(147) S(259) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -42.46
G298 (kcal/mol) = -54.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(259); C3F7(147), S(259); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C3F7(147)=S(259) 1.051407e+60 -13.541 50.361
1415. CF2(43) + C4HF8(252) S(259) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8-3.7-0.3+1.6
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(146.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -44.54
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -32.97
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(259); C4HF8(252), S(259); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF8(252)=S(259) 6.680180e-05 4.730 35.114 DUPLICATE
1416. CHF(40) + C4F9(145) S(259) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.0-0.4+1.6
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(173.304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -70.70
S298 (cal/mol*K) = -36.39
G298 (kcal/mol) = -59.86
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(259); C4F9(145), S(259); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C4F9(145)=S(259) 1.488495e+01 3.306 41.421
1417. F(37) + C5HF9(437) S(259) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5HF9(437), S(259); F(37), S(259); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5HF9(437)=S(259) 1.575000e+13 0.000 12.911
1418. CF2CF2(61) + C3HF6(376) S(259) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.0+3.7+4.2
Arrhenius(A=(6.00392e-07,'m^3/(mol*s)'), n=3.22539, Ea=(8.92397,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -29.54
S298 (cal/mol*K) = -37.96
G298 (kcal/mol) = -18.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(259); C3HF6(376), S(259); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+C3HF6(376)=S(259) 6.003920e-01 3.225 2.133
1419. F(37) + C5HF9(768) S(259) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -19.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: C5HF9(768), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+C5HF9(768)=S(259) 2.631310e-05 4.712 0.000
1420. F(37) + C5HF9(436) S(259) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: C5HF9(436), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.6 to 0.0 kJ/mol. F(37)+C5HF9(436)=S(259) 2.631310e-05 4.712 0.000
1421. F(37) + C5HF9(769) S(259) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24
! Template reaction: R_Recombination ! Flux pairs: C5HF9(769), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+C5HF9(769)=S(259) 2.631310e-05 4.712 0.000
1422. F(37) + C5HF9(348) S(259) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -32.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: C5HF9(348), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+C5HF9(348)=S(259) 2.631310e-05 4.712 0.000
1423. C2HF4(69) + C3F6(163) S(259) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.5+5.1
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(6.01208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -78.08
S298 (cal/mol*K) = -48.49
G298 (kcal/mol) = -63.63
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(259); C3F6(163), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2HF4(69)+C3F6(163)=S(259) 5.262620e-05 4.712 1.437
1424. C2F4(164) + C3HF6(376) S(259) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.4+4.4+5.1
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(7.90295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -76.66
S298 (cal/mol*K) = -48.42
G298 (kcal/mol) = -62.23
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(259); C2F4(164), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+C3HF6(376)=S(259) 5.262620e-05 4.712 1.889
1425. CHF2(82) + C4F8(157) S(259) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.6+5.2
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.59615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -80.69
S298 (cal/mol*K) = -45.00
G298 (kcal/mol) = -67.27
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(259); C4F8(157), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+C4F8(157)=S(259) 5.262620e-05 4.712 0.620
1427. F(37) + C5HF9(387) S(259) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(259); C5HF9(387), S(259); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5HF9(387)=S(259) 1.000000e+13 0.000 0.000
1428. CF2(168) + C4HF8(252) S(259) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -101.29
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -89.72
! Template reaction: Birad_R_Recombination ! Flux pairs: C4HF8(252), S(259); CF2(168), S(259); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4HF8(252)=S(259) 2.044948e+12 0.382 -0.415
1429. F2(78) + C5HF8(770) S(259) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.6624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.21
S298 (cal/mol*K) = -38.34
G298 (kcal/mol) = -111.79
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF8(770), S(259); F2(78), S(259); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF8(770)=S(259) 1.186544e+02 2.636 1.831
1430. F2(78) + C5HF8(771) S(259) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.0+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(12.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -100.95
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF8(771), S(259); F2(78), S(259); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF8(771)=S(259) 1.186544e+02 2.636 2.891
1431. F2(78) + C5HF8(352) S(259) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF8(352), S(259); F2(78), S(259); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF8(352)=S(259) 1.186544e+02 2.636 1.583
1433. F(37) + C5HF9(393) S(259) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(259); C5HF9(393), S(259); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5HF9(393)=S(259) 5.185060e+11 0.472 0.000
1434. CF2(43) + C4HF8(252) S(259) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+6.9
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(2.92644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -44.54
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -32.97
! Template reaction: halocarbene_recombination ! Flux pairs: C4HF8(252), S(259); CF2(43), S(259); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4HF8(252)=S(259) 7.867230e+08 1.250 0.699 DUPLICATE
1435. S(259) S(625) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+1.4+5.3+7.4
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(178.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -24.90
! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(625); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(259)=S(625) 1.861606e-02 4.168 42.767
1436. S(259) S(624) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+0.5+4.8+7.1
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(204.648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -18.87
! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(624); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(259)=S(624) 7.266320e-03 4.430 48.912
1437. S(259) S(626) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20
! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(626); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(259)=S(626) 2.015260e+12 0.188 35.865
1438. S(259) S(627) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+1.9+5.1+6.8
Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(174.226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -11.91
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = -11.28
! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(627); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(259)=S(627) 3.297060e+07 1.153 41.641
1440. CF2(43) + S(740) S(772) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.3-14.3-7.4-3.8
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(772); S(740), S(772); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(740)=S(772) 6.683730e-01 3.599 86.602 DUPLICATE
1441. C2HF5(81) + C3HF5(368) S(772) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+1.8+3.3+3.5
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(222.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -42.82
G298 (kcal/mol) = -47.68
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(772); C2HF5(81), S(772); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF5(81)+C3HF5(368)=S(772) 1.051407e+60 -13.541 53.152
1442. CHF3(42) + C4HF7(616) S(772) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.58
S298 (cal/mol*K) = -42.09
G298 (kcal/mol) = -50.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(772); CHF3(42), S(772); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C4HF7(616)=S(772) 1.051407e+60 -13.541 52.296
1443. C2HF3(370) + C3HF7(232) S(772) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -44.05
G298 (kcal/mol) = -54.73
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(772); C3HF7(232), S(772); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C3HF7(232)=S(772) 1.051407e+60 -13.541 50.212
1444. CF2(43) + S(740) S(772) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-3.3+0.0+1.9
Arrhenius(A=(1.33604e-10,'m^3/(mol*s)'), n=4.72997, Ea=(146.62,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(772); S(740), S(772); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(740)=S(772) 1.336036e-04 4.730 35.043 DUPLICATE
1445. HF(38) + C5HF9(393) S(772) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.7+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(37.376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -54.74
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5HF9(393), S(772); HF(38), S(772); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5HF9(393)=S(772) 2.246440e+07 1.448 8.933
1446. CHF(40) + C4HF9(188) S(772) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.9-3.9-0.3+1.6
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(171.868,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = -39.06
G298 (kcal/mol) = -60.02
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(772); C4HF9(188), S(772); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C4HF9(188)=S(772) 1.488495e+01 3.306 41.078
1447. F(37) + S(773) S(772) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.01883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -39.81
G298 (kcal/mol) = -92.49
! Template reaction: R_Recombination ! Flux pairs: S(773), S(772); F(37), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(773)=S(772) 1.000000e+12 0.000 0.961
1448. F(37) + S(774) S(772) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.50005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: S(774), S(772); F(37), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(774)=S(772) 1.000000e+12 0.000 1.554
1449. F(37) + S(724) S(772) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.43176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -37.76
G298 (kcal/mol) = -100.08
! Template reaction: R_Recombination ! Flux pairs: S(724), S(772); F(37), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(724)=S(772) 1.000000e+12 0.000 0.342
1450. C2HF4(69) + C3HF6(376) S(772) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.3+4.2+4.8
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.27966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -78.64
S298 (cal/mol*K) = -51.28
G298 (kcal/mol) = -63.36
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(772); C2HF4(69), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2HF4(69)+C3HF6(376)=S(772) 2.631310e-05 4.712 1.262
1451. CHF2(82) + C4HF8(252) S(772) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.83988,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -80.50
S298 (cal/mol*K) = -46.29
G298 (kcal/mol) = -66.70
! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(772); CHF2(82), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CHF2(82)+C4HF8(252)=S(772) 2.631310e-05 4.712 0.679
1453. F2(78) + S(775) S(772) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.74124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -111.16
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(775), S(772); F2(78), S(772); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(775)=S(772) 1.186544e+02 2.636 1.850
1454. F2(78) + S(776) S(772) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -38.32
G298 (kcal/mol) = -115.21
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(776), S(772); F2(78), S(772); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(776)=S(772) 1.186544e+02 2.636 1.583
1455. HF(38) + C5HF9(437) S(772) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.7-2.0-0.2
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -35.84
G298 (kcal/mol) = -6.65
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(437), S(772); HF(38), S(772); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5HF9(437)=S(772) 4.141110e+06 1.297 46.523
1456. H2O(2) + CO(12) CH2O2(777) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.9-7.6-2.9-0.5
Arrhenius(A=(2.54e-07,'m^3/(mol*s)'), n=3.7, Ea=(232.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCbCdCsCtHNOSSidSis->Cs_2Br1sCbCdCl1sCsCtF1sHI1sNSSidSis->H_1COCbCdCtHNOSSidSis->O',), comment="""Estimated from node Root_N-1COCbCdCsCtHNOSSidSis->Cs_2Br1sCbCdCl1sCsCtF1sHI1sNSSidSis->H_1COCbCdCtHNOSSidSis->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = -32.82
G298 (kcal/mol) = 3.42
! Template reaction: 1,2_Insertion_CO ! Flux pairs: H2O(2), CH2O2(777); CO(12), CH2O2(777); ! Estimated from node Root_N-1COCbCdCsCtHNOSSidSis->Cs_2Br1sCbCdCl1sCsCtF1sHI1sNSSidSis->H_1COCbCdCtHNOSSidSis->O ! Multiplied by reaction path degeneracy 2.0 H2O(2)+CO(12)=CH2O2(777) 2.540000e-01 3.700 55.601
1457. OH(6) + CHO2(778) H2O(2) + CO2(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=3.4192e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O""")
H298 (kcal/mol) = -117.37
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -115.01
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); CHO2(778), CO2(13); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O OH(6)+CHO2(778)=H2O(2)+CO2(13) 2.410000e+13 0.000 0.000
1458. OH(6) + CHO2(779) H2O(2) + CO2(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O""")
H298 (kcal/mol) = -130.51
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -128.08
! Template reaction: Disproportionation ! Flux pairs: CHO2(779), CO2(13); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O OH(6)+CHO2(779)=H2O(2)+CO2(13) 1.000000e+13 0.000 0.000
1459. CF2(43) + S(373) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-13.6-6.9-3.4
Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(687); S(373), S(687); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(373)=S(687) 6.683730e-01 3.599 83.460 DUPLICATE
1460. C2HF5(81) + C4F6O(780) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+1.8+3.3+3.5
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(222.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -41.44
G298 (kcal/mol) = -48.09
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6O(780), S(687); C2HF5(81), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF5(81)+C4F6O(780)=S(687) 1.051407e+60 -13.541 53.152
1461. C3F6O(781) + C3HF5(368) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+2.2+3.5+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.14
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -52.90
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(687); C3F6O(781), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F6O(781)+C3HF5(368)=S(687) 1.051407e+60 -13.541 51.280
1462. CF3COF(77) + C4HF7(616) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.27
S298 (cal/mol*K) = -40.77
G298 (kcal/mol) = -55.12
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(687); CF3COF(77), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CF3COF(77)+C4HF7(616)=S(687) 1.051407e+60 -13.541 50.444
1463. C3F4O(782) + C3HF7(232) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+1.7+3.2+3.5
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(223.253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -59.93
S298 (cal/mol*K) = -40.98
G298 (kcal/mol) = -47.71
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4O(782), S(687); C3HF7(232), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F4O(782)+C3HF7(232)=S(687) 1.051407e+60 -13.541 53.359
1464. CHF3(42) + C5F8O(783) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.58
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -50.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8O(783), S(687); CHF3(42), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C5F8O(783)=S(687) 1.051407e+60 -13.541 52.296
1465. C2HF3(370) + C4F8O(784) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+2.8+4.0+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -59.95
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(687); C4F8O(784), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C4F8O(784)=S(687) 1.051407e+60 -13.541 48.486
1466. C2F2O(785) + C4HF9(188) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+2.5+3.7+3.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(208.647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.75
S298 (cal/mol*K) = -38.08
G298 (kcal/mol) = -57.40
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F2O(785), S(687); C4HF9(188), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F2O(785)+C4HF9(188)=S(687) 1.051407e+60 -13.541 49.868
1467. CF2(43) + S(373) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.322,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(687); S(373), S(687); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(373)=S(687) 6.680180e-05 4.730 32.582 DUPLICATE
1468. HF(38) + S(786) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.7+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(37.376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(786), S(687); HF(38), S(687); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+S(786)=S(687) 2.246440e+07 1.448 8.933
1469. CHF(40) + S(787) S(687) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.5-0.0+1.8
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(687); S(787), S(687); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(787)=S(687) 1.488495e+01 3.306 39.082
1470. S(668) S(687) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+8.4+8.9+9.1
Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -84.49
! Template reaction: Intra_Disproportionation ! Flux pairs: S(668), S(687); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(668)=S(687) 2.126104e+09 0.137 5.969
1471. S(669) S(687) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+8.4+8.9+9.1
Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -78.54
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -75.83
! Template reaction: Intra_Disproportionation ! Flux pairs: S(669), S(687); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(669)=S(687) 2.126104e+09 0.137 5.969
1472. F(37) + S(788) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(788), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(788)=S(687) 1.000000e+12 0.000 1.025
1473. F(37) + S(789) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.50005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40
! Template reaction: R_Recombination ! Flux pairs: S(789), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(789)=S(687) 1.000000e+12 0.000 1.554
1474. F(37) + S(790) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.01883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: S(790), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(790)=S(687) 1.000000e+12 0.000 0.961
1475. F(37) + S(760) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.18597,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -99.37
S298 (cal/mol*K) = -32.97
G298 (kcal/mol) = -89.55
! Template reaction: R_Recombination ! Flux pairs: S(760), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(760)=S(687) 1.000000e+12 0.000 1.478
1476. F(37) + S(791) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.43176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(791), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(791)=S(687) 1.000000e+12 0.000 0.342
1477. F(37) + S(792) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -117.08
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = -106.69
! Template reaction: R_Recombination ! Flux pairs: S(792), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(792)=S(687) 1.528870e+16 -0.421 0.000
1478. C3F5O(793) + C3HF6(376) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.35537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -80.87
S298 (cal/mol*K) = -48.78
G298 (kcal/mol) = -66.33
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(687); C3F5O(793), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C3F5O(793)+C3HF6(376)=S(687) 2.631310e-05 4.712 0.563
1479. C2HF4(69) + C4F7O(794) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -1.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = -48.65
G298 (kcal/mol) = -69.07
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(687); C4F7O(794), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -1.1 to 0.0 kJ/mol. C2HF4(69)+C4F7O(794)=S(687) 2.631310e-05 4.712 0.000
1480. C2F3O(795) + C4HF8(252) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.0+4.0+4.7
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(10.0063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -75.10
S298 (cal/mol*K) = -42.37
G298 (kcal/mol) = -62.47
! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(687); C2F3O(795), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2F3O(795)+C4HF8(252)=S(687) 2.631310e-05 4.712 2.392
1481. CHF2(82) + C5F9O(796) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -5.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(687); C5F9O(796), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.8 to 0.0 kJ/mol. CHF2(82)+C5F9O(796)=S(687) 2.631310e-05 4.712 0.000
1482. CFO(51) + S(259) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.21
S298 (cal/mol*K) = -43.44
G298 (kcal/mol) = -75.27
! Template reaction: R_Recombination ! Flux pairs: S(259), S(687); CFO(51), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.9 to 0.0 kJ/mol. CFO(51)+S(259)=S(687) 2.631310e-05 4.712 0.000
1483. H(3) + S(797) S(687) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -1.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75
! Template reaction: R_Recombination ! Flux pairs: H(3), S(687); S(797), S(687); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(797)=S(687) 1.000000e+13 0.000 0.000
1485. S(798) S(687) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+6.0+8.5+9.8
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(137.251,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -102.25
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = -101.74
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(798), S(687); ! Estimated from node F S(798)=S(687) 8.889520e+10 0.725 32.804
1486. S(799) S(687) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+6.7+8.8+9.9
Arrhenius(A=(9.39365e+11,'s^-1'), n=0.324012, Ea=(119.731,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014478493324023197, var=15.997960675483611, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R""")
H298 (kcal/mol) = -21.42
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -22.66
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(799), S(687); ! Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R S(799)=S(687) 9.393650e+11 0.324 28.616
1487. F2(78) + S(800) S(687) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.01056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(800), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(800)=S(687) 1.186544e+02 2.636 2.154
1488. F2(78) + S(801) S(687) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.74124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -111.57
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(801), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(801)=S(687) 1.186544e+02 2.636 1.850
1489. F2(78) + S(802) S(687) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.88311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -122.52
S298 (cal/mol*K) = -34.54
G298 (kcal/mol) = -112.23
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(802), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(802)=S(687) 1.186544e+02 2.636 1.884
1490. F2(78) + S(803) S(687) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(803), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(803)=S(687) 1.186544e+02 2.636 1.583
1491. F2(78) + S(804) S(687) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -146.10
S298 (cal/mol*K) = -36.32
G298 (kcal/mol) = -135.27
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(804), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(804)=S(687) 1.186544e+02 2.636 0.000
1492. HF(38) + S(805) S(687) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-5.7-2.0-0.2
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(805), S(687); HF(38), S(687); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(805)=S(687) 4.141110e+06 1.297 46.523
1495. CF2(43) + C4F7(560) C5F9(449) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.8-8.8-3.5+0.3
Arrhenius(A=(1.34094e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC""")
H298 (kcal/mol) = -72.44
S298 (cal/mol*K) = -44.68
G298 (kcal/mol) = -59.13
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(449); C4F7(560), C5F9(449); ! Estimated from node CC CF2(43)+C4F7(560)=C5F9(449) 1.340940e-93 30.038 0.000
1496. F(37) + C5F8(806) C5F9(449) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.7+5.5+6.0
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(47.4196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -58.76
S298 (cal/mol*K) = -28.61
G298 (kcal/mol) = -50.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(806), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(806)=C5F9(449) 1.575000e+13 0.000 11.334
1497. F(37) + C5F8(440) C5F9(449) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.3+6.0+6.3
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(35.6791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -70.89
S298 (cal/mol*K) = -26.84
G298 (kcal/mol) = -62.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(440), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(440)=C5F9(449) 1.575000e+13 0.000 8.527
1498. F(37) + C5F8(807) C5F9(449) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=2.59562e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing""")
H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29
! Template reaction: R_Recombination ! Flux pairs: C5F8(807), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C5F8(807)=C5F9(449) 5.000000e+13 0.000 0.000
1499. F(37) + C5F8(808) C5F9(449) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=2.59562e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing""")
H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -101.25
! Template reaction: R_Recombination ! Flux pairs: C5F8(808), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C5F8(808)=C5F9(449) 5.000000e+13 0.000 0.000
1500. F(37) + C5F8(441) C5F9(449) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85
! Template reaction: R_Recombination ! Flux pairs: C5F8(441), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(441)=C5F9(449) 1.178850e+16 -0.943 0.000
1502. CF3(45) + C4F6(810) C5F9(449) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -107.39
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -95.59
! Template reaction: Birad_R_Recombination ! Flux pairs: CF3(45), C5F9(449); C4F6(810), C5F9(449); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF3(45)+C4F6(810)=C5F9(449) 2.044948e+12 0.382 -0.415
1504. F2(78) + C5F7(812) C5F9(449) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.79419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.05
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -116.84
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(812), C5F9(449); F2(78), C5F9(449); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(812)=C5F9(449) 1.186544e+02 2.636 1.624
1505. C5F9(451) C5F9(449) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+0.2+4.4+6.6
Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(196.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")
H298 (kcal/mol) = -15.47
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -14.47
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(451), C5F9(449); ! Estimated from node R3F C5F9(451)=C5F9(449) 9.308030e-03 4.168 46.984
1506. C5F9(450) C5F9(449) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+4.6+7.3+8.6
Arrhenius(A=(1.00763e+12,'s^-1'), n=0.18834, Ea=(153.076,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C""")
H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -13.00
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(450), C5F9(449); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C C5F9(450)=C5F9(449) 1.007630e+12 0.188 36.586
1508. CF2(43) + C4HF7(814) C5HF9(813) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-8.3-3.0+0.8
Arrhenius(A=(4.02282e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -72.44
S298 (cal/mol*K) = -44.68
G298 (kcal/mol) = -59.13
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(813); C4HF7(814), C5HF9(813); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF7(814)=C5HF9(813) 4.022820e-93 30.038 0.000
1509. CF2(43) + C4HF7(574) C5HF9(813) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-8.2-3.5-1.0
Arrhenius(A=(1.33582e-06,'m^3/(mol*s)'), n=3.3552, Ea=(237.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R""")
H298 (kcal/mol) = -72.14
S298 (cal/mol*K) = -44.42
G298 (kcal/mol) = -58.90
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(813); C4HF7(574), C5HF9(813); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R CF2(43)+C4HF7(574)=C5HF9(813) 1.335820e+00 3.355 56.870
1510. C5HF9(815) C5HF9(813) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -65.11
S298 (cal/mol*K) = -16.98
G298 (kcal/mol) = -60.05
! Template reaction: Birad_recombination ! Flux pairs: C5HF9(815), C5HF9(813); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C5HF9(815)=C5HF9(813) 1.620000e+12 -0.305 1.980
1511. C5HF9(816) C5HF9(813) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] Euclidian distance = 2.23606797749979 family: Birad_recombination""")
H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = -20.33
G298 (kcal/mol) = -62.40
! Template reaction: Birad_recombination ! Flux pairs: C5HF9(816), C5HF9(813); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] ! Euclidian distance = 2.23606797749979 ! family: Birad_recombination C5HF9(816)=C5HF9(813) 1.620000e+12 -0.305 1.980
1512. F(37) + C5HF8(817) C5HF9(813) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -101.66
! Template reaction: R_Recombination ! Flux pairs: C5HF8(817), C5HF9(813); F(37), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(817)=C5HF9(813) 1.719050e+16 -0.967 0.000
1513. F(37) + C5HF8(818) C5HF9(813) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29
! Template reaction: R_Recombination ! Flux pairs: C5HF8(818), C5HF9(813); F(37), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(818)=C5HF9(813) 1.719050e+16 -0.967 0.000
1514. F(37) + C5HF8(819) C5HF9(813) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Ea raised from -1.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85
! Template reaction: R_Recombination ! Flux pairs: C5HF8(819), C5HF9(813); F(37), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. F(37)+C5HF8(819)=C5HF9(813) 1.000000e+12 0.000 0.000
1515. CF3(45) + C4HF6(820) C5HF9(813) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -95.16
S298 (cal/mol*K) = -44.33
G298 (kcal/mol) = -81.95
! Template reaction: R_Recombination ! Flux pairs: C4HF6(820), C5HF9(813); CF3(45), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CF3(45)+C4HF6(820)=C5HF9(813) 1.178850e+16 -0.943 0.000
1517. HF(38) + C5F8(806) C5HF9(813) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9-5.5-1.9-0.1
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(191.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -19.14
S298 (cal/mol*K) = -36.07
G298 (kcal/mol) = -8.40
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(806), C5HF9(813); HF(38), C5HF9(813); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5F8(806)=C5HF9(813) 4.141110e+06 1.297 45.705
1518. HF(38) + C5F8(440) C5HF9(813) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5-3.1-0.3+1.1
Arrhenius(A=(2440.53,'m^3/(mol*s)'), n=0.555273, Ea=(156.754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02490224669972618, var=24.454414706883135, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R""")
H298 (kcal/mol) = -31.27
S298 (cal/mol*K) = -34.30
G298 (kcal/mol) = -21.05
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(440), C5HF9(813); HF(38), C5HF9(813); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R HF(38)+C5F8(440)=C5HF9(813) 2.440530e+09 0.555 37.465
1519. F2(78) + C5HF7(821) C5HF9(813) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -139.15
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = -127.69
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(821), C5HF9(813); F2(78), C5HF9(813); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(821)=C5HF9(813) 1.186544e+02 2.636 0.000
1520. CF2(43) + S(822) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-13.8-7.1-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(238); S(822), S(238); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(822)=S(238) 4.455820e-01 3.599 83.460 DUPLICATE
1521. S(137) + S(303) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+2.3+3.6+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.095,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.64
S298 (cal/mol*K) = -39.32
G298 (kcal/mol) = -54.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(238); S(303), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+S(303)=S(238) 1.051407e+60 -13.541 50.692
1522. S(260) + S(304) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+6.8+6.6+6.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(125.387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -126.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -122.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(238); S(260), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+S(304)=S(238) 1.051407e+60 -13.541 29.968
1523. CF2(43) + S(822) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+0.5+2.2+2.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(238); S(822), S(238); ! Estimated from node Root CF2(43)+S(822)=S(238) 3.504690e+59 -13.541 56.880 DUPLICATE
1524. FHO3S(261) + S(302) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-1.6+0.8+1.6
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(278.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(238); FHO3S(261), S(238); ! Estimated from node Root FHO3S(261)+S(302)=S(238) 3.504690e+59 -13.541 66.575
1525. S(306) + S(135) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+2.4+3.6+3.7
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(206.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(238); S(306), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+S(135)=S(238) 7.009380e+59 -13.541 49.434
1526. S(134) + S(307) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.631,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.85
S298 (cal/mol*K) = -40.98
G298 (kcal/mol) = -59.64
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(238); S(134), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+S(307)=S(238) 1.051407e+60 -13.541 48.669
1527. CHF(40) + S(331) S(238) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.5-0.6+0.9
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(131.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(238); S(331), S(238); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(331)=S(238) 2.125530e-01 3.341 31.320
1528. S(823) S(238) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+12.0+12.5+12.8
Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51
! Template reaction: Intra_Disproportionation ! Flux pairs: S(823), S(238); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(823)=S(238) 5.847000e+11 0.486 5.464
1529. S(824) S(238) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+9.5+9.7+9.7
Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -237.56
S298 (cal/mol*K) = 12.23
G298 (kcal/mol) = -241.20
! Template reaction: Intra_Disproportionation ! Flux pairs: S(824), S(238); ! Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(824)=S(238) 3.210000e+09 0.137 2.000
1530. S(825) S(238) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+9.8+10.0+10.0
Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R6radEndo;Y_rad_NDe;XH_Rrad_NDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -127.85
S298 (cal/mol*K) = -44.69
G298 (kcal/mol) = -114.53
! Template reaction: Intra_Disproportionation ! Flux pairs: S(825), S(238); ! Estimated using template [R6;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R6radEndo;Y_rad_NDe;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(825)=S(238) 6.420000e+09 0.137 2.000
1531. S(826) S(238) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+8.4+8.9+9.1
Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -244.90
S298 (cal/mol*K) = 16.65
G298 (kcal/mol) = -249.86
! Template reaction: Intra_Disproportionation ! Flux pairs: S(826), S(238); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(826)=S(238) 2.126104e+09 0.137 5.969
1532. S(827) S(238) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+8.4+9.0+9.4
Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad;XH_Rrad_NDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -135.19
S298 (cal/mol*K) = -40.27
G298 (kcal/mol) = -123.19
! Template reaction: Intra_Disproportionation ! Flux pairs: S(827), S(238); ! Estimated using template [R7;Y_rad;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(827)=S(238) 6.420000e+09 0.137 8.250
1533. OH(6) + S(828) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66
! Template reaction: R_Recombination ! Flux pairs: S(828), S(238); OH(6), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(828)=S(238) 1.570000e+13 0.000 0.000
1535. F(37) + S(829) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.8+5.1
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(34.5054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76
! Template reaction: R_Recombination ! Flux pairs: S(829), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(829)=S(238) 1.000000e+12 0.000 8.247
1536. F(37) + S(830) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.34802,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -108.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -97.40
! Template reaction: R_Recombination ! Flux pairs: S(830), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(830)=S(238) 1.000000e+12 0.000 0.561
1537. F(37) + S(831) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.79143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(831), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(831)=S(238) 1.000000e+12 0.000 0.428
1538. F(37) + S(832) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(832), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(832)=S(238) 1.528870e+16 -0.421 0.000
1539. H(3) + S(833) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82
! Template reaction: R_Recombination ! Flux pairs: S(833), S(238); H(3), S(238); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(833)=S(238) 6.217290e+12 0.360 0.000
1540. OH(6) + S(834) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(238); S(834), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(834)=S(238) 7.700000e+13 0.000 0.000
1541. H(3) + S(835) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(238); S(835), S(238); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(835)=S(238) 2.210370e+12 0.350 0.000
1542. S(162) + S(323) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.50
S298 (cal/mol*K) = -24.83
G298 (kcal/mol) = -80.10
! Template reaction: R_Recombination ! Flux pairs: S(323), S(238); S(162), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.0 to 0.0 kJ/mol. S(162)+S(323)=S(238) 2.631310e-05 4.712 0.000
1543. S(150) + S(325) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -8.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.28
S298 (cal/mol*K) = -47.34
G298 (kcal/mol) = -75.18
! Template reaction: R_Recombination ! Flux pairs: S(325), S(238); S(150), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.2 to 0.0 kJ/mol. S(150)+S(325)=S(238) 2.631310e-05 4.712 0.000
1544. CH2FO(326) + S(148) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(238); S(148), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+S(148)=S(238) 2.631310e-05 4.712 0.000
1545. H(3) + S(836) S(238) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(836), S(238); H(3), S(238); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(836)=S(238) 1.000000e+13 0.000 0.000
1546. S(238) S(538) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(238), S(538); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(238)=S(538) 2.000000e+13 0.000 71.463
1547. OF(330) + S(837) S(238) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(837), S(238); OF(330), S(238); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(837)=S(238) 2.860451e+02 2.818 55.400
1548. CHFCF2(55) + S(838) S(238) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(238); S(838), S(238); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(838)=S(238) 1.790000e-05 3.970 78.700
1549. S(839) S(238) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.3+6.0+7.9
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(839), S(238); ! Estimated from node F S(839)=S(238) 8.889520e+10 0.725 49.724
1550. S(840) S(238) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.4+8.9+10.0
Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(840), S(238); ! Estimated from node Root S(840)=S(238) 4.627090e+20 -1.976 37.958
1551. HF(38) + S(841) S(238) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(841), S(238); HF(38), S(238); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(841)=S(238) 1.091560e+05 1.865 35.280
1552. F2(78) + S(842) S(238) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.1+3.2+3.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(35.5409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -74.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -54.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(842), S(238); F2(78), S(238); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(842)=S(238) 1.186544e+02 2.636 8.494
1553. F2(78) + S(843) S(238) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.70143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -126.36
S298 (cal/mol*K) = -37.75
G298 (kcal/mol) = -115.12
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(843), S(238); F2(78), S(238); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(843)=S(238) 1.186544e+02 2.636 1.602
1554. F2(78) + S(844) S(238) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(844), S(238); F2(78), S(238); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(844)=S(238) 1.186544e+02 2.636 1.700
1555. HF(38) + S(845) S(238) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.8-2.2-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(845), S(238); HF(38), S(238); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(845)=S(238) 4.141110e+06 1.297 47.286
1556. S(238) HF(38) + CHFO(47) + S(516) XY_elimination_hydroxyl
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+1.2+5.4+7.6
Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(232.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 25.76
S298 (cal/mol*K) = 72.90
G298 (kcal/mol) = 4.04
! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(238), HF(38); S(238), S(516); S(238), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(238)=HF(38)+CHFO(47)+S(516) 1.772046e+10 1.028 55.479
1557. OH(6) + S(846) H2O(2) + S(238) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.2+7.3
Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")
H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(846), S(238); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(846)=H2O(2)+S(238) 1.088930e+09 1.298 0.000
1558. OH(6) + S(847) H2O(2) + S(238) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.7
Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40
! Template reaction: Disproportionation ! Flux pairs: S(847), S(238); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(847)=H2O(2)+S(238) 7.349640e+08 1.465 0.000
1559. CF2(43) + S(323) S(324) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.5-14.1-7.4-3.9
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -51.13
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -39.87
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(324); S(323), S(324); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(323)=S(324) 2.227910e-01 3.599 83.555 DUPLICATE
1560. C2F5(153) + S(307) S(324) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+2.6+3.8+3.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(205.94,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -70.41
S298 (cal/mol*K) = -41.33
G298 (kcal/mol) = -58.10
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(324); C2F5(153), S(324); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(307)=S(324) 1.051407e+60 -13.541 49.221
1561. CHF(40) + S(353) S(324) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-4.0-1.0+0.7
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(141.033,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -78.14
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -66.06
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(324); S(353), S(324); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(353)=S(324) 2.125530e-01 3.341 33.708
1562. F(37) + S(848) S(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.7+5.5+5.9
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(48.4459,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -57.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -49.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(848), S(324); F(37), S(324); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(848)=S(324) 1.575000e+13 0.000 11.579
1563. CF2CF2(61) + S(325) S(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.6+5.1+5.5
Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(7.09441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -38.99
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = -28.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(324); S(325), S(324); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(325)=S(324) 5.040000e+03 2.410 1.696
1564. F(37) + S(849) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(849), S(324); F(37), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.9 to 0.0 kJ/mol. F(37)+S(849)=S(324) 2.631310e-05 4.712 0.000
1565. F(37) + S(850) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -30.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -108.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -97.24
! Template reaction: R_Recombination ! Flux pairs: S(850), S(324); F(37), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -30.5 to 0.0 kJ/mol. F(37)+S(850)=S(324) 2.631310e-05 4.712 0.000
1566. F(37) + S(851) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(851), S(324); F(37), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.5 to 0.0 kJ/mol. F(37)+S(851)=S(324) 2.631310e-05 4.712 0.000
1567. OH(6) + C4HF7(737) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -100.59
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = -88.81
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(324); C4HF7(737), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+C4HF7(737)=S(324) 7.700000e+13 0.000 0.000
1568. H(3) + S(723) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(324); S(723), S(324); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(723)=S(324) 2.210370e+12 0.350 0.000
1569. C2F4(164) + S(325) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -4.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -86.12
S298 (cal/mol*K) = -47.28
G298 (kcal/mol) = -72.03
! Template reaction: R_Recombination ! Flux pairs: S(325), S(324); C2F4(164), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.3 to 0.0 kJ/mol. C2F4(164)+S(325)=S(324) 5.262620e-05 4.712 0.000
1570. CH2FO(326) + C3F6(163) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -5.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.01
S298 (cal/mol*K) = -45.54
G298 (kcal/mol) = -73.43
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(324); C3F6(163), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -5.4 to 0.0 kJ/mol. CH2FO(326)+C3F6(163)=S(324) 5.262620e-05 4.712 0.000
1571. H(3) + S(384) S(324) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(384), S(324); H(3), S(324); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(384)=S(324) 1.000000e+13 0.000 0.000
1572. S(324) S(551) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(324), S(551); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(324)=S(551) 2.000000e+13 0.000 71.463
1573. OF(330) + C4HF6(739) S(324) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.05
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -95.05
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C4HF6(739), S(324); OF(330), S(324); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+C4HF6(739)=S(324) 2.860451e+02 2.818 55.400
1574. CHFCF2(55) + S(852) S(324) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -25.07
S298 (cal/mol*K) = -40.07
G298 (kcal/mol) = -13.13
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(324); S(852), S(324); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(852)=S(324) 1.790000e-05 3.970 78.700
1575. F(37) + S(853) S(324) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(324); S(853), S(324); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(853)=S(324) 1.000000e+13 0.000 0.000
1576. CF2(168) + S(323) S(324) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -107.88
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -96.62
! Template reaction: Birad_R_Recombination ! Flux pairs: S(323), S(324); CF2(168), S(324); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(323)=S(324) 2.044948e+12 0.382 -0.415
1577. HF(38) + S(854) S(324) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(854), S(324); HF(38), S(324); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(854)=S(324) 1.091560e+05 1.865 35.280
1578. F2(78) + S(855) S(324) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.77389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -122.86
S298 (cal/mol*K) = -35.04
G298 (kcal/mol) = -112.42
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(855), S(324); F2(78), S(324); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(855)=S(324) 1.186544e+02 2.636 1.858
1579. F2(78) + S(856) S(324) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.03635,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.23
S298 (cal/mol*K) = -34.73
G298 (kcal/mol) = -114.89
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(856), S(324); F2(78), S(324); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(856)=S(324) 1.186544e+02 2.636 1.682
1580. HF(38) + S(857) S(324) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5-5.8-2.1-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = -33.32
G298 (kcal/mol) = -5.97
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(857), S(324); HF(38), S(324); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(857)=S(324) 4.141110e+06 1.297 47.173
1581. S(324) HF(38) + CHFO(47) + C3F5(228) XY_elimination_hydroxyl
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+1.5+5.6+7.7
Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(226.587,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 23.49
S298 (cal/mol*K) = 72.59
G298 (kcal/mol) = 1.86
! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(324), HF(38); S(324), C3F5(228); S(324), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(324)=HF(38)+CHFO(47)+C3F5(228) 1.772046e+10 1.028 54.156
1582. F(37) + S(302) S(324) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(324); S(302), S(324); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(302)=S(324) 5.185060e+11 0.472 0.000
1583. CF2(43) + S(323) S(324) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -51.13
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -39.87
! Template reaction: halocarbene_recombination ! Flux pairs: S(323), S(324); CF2(43), S(324); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(323)=S(324) 7.867230e+08 1.250 0.000 DUPLICATE
1585. S(709) S(324) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+5.9+7.3+8.0
Arrhenius(A=(1.25e+10,'s^-1'), n=0, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R5H_CCC;O_rad_out;Cs_H_out_noH] Euclidian distance = 0 family: intra_H_migration""")
H298 (kcal/mol) = -5.39
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -5.96
! Template reaction: intra_H_migration ! Flux pairs: S(709), S(324); ! Estimated using an average for rate rule [R5H_CCC;O_rad_out;Cs_H_out_noH] ! Euclidian distance = 0 ! family: intra_H_migration S(709)=S(324) 1.250000e+10 0.000 19.100
1586. S(324) S(858) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+0.3+4.5+6.8
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(200.721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -13.33
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = -13.44
! Template reaction: intra_halogen_migration ! Flux pairs: S(324), S(858); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(324)=S(858) 1.861606e-02 4.168 47.973
1587. S(324) S(859) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.5+7.3+8.8
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(159.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -11.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -11.20
! Template reaction: intra_halogen_migration ! Flux pairs: S(324), S(859); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(324)=S(859) 2.015260e+12 0.188 38.131
1588. S(324) S(860) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-0.4+4.1+6.6
Arrhenius(A=(0.00363316,'s^-1'), n=4.43046, Ea=(215.308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R""")
H298 (kcal/mol) = -13.36
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -13.29
! Template reaction: intra_halogen_migration ! Flux pairs: S(324), S(860); ! Estimated from node R4F_Ext-3R!H-R S(324)=S(860) 3.633160e-03 4.430 51.460
1590. CF2(43) + S(862) S(367) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-14.1-7.4-3.9
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.169,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = -39.79
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(367); S(862), S(367); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(862)=S(367) 2.227910e-01 3.599 83.454 DUPLICATE
1591. C2HF3(370) + S(369) S(367) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+3.0+4.1+4.1
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(198.319,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -75.18
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -63.30
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(367); S(369), S(367); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(369)=S(367) 1.051407e+60 -13.541 47.399
1592. CF2(43) + S(862) S(367) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = -39.79
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(367); S(862), S(367); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(862)=S(367) 6.680180e-05 4.730 32.576 DUPLICATE
1593. CHF(40) + S(371) S(367) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.4-0.0+1.8
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.45,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.35
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -66.79
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(367); S(371), S(367); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(371)=S(367) 1.488495e+01 3.306 39.065
1595. F(37) + S(864) S(367) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.3+5.8
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(53.6989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = -24.67
G298 (kcal/mol) = -45.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(864), S(367); F(37), S(367); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(864)=S(367) 1.575000e+13 0.000 12.834
1596. C2HF4(69) + S(375) S(367) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.2+4.8+5.2
Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(7.59073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")
H298 (kcal/mol) = -38.15
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = -26.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(375), S(367); C2HF4(69), S(367); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C C2HF4(69)+S(375)=S(367) 2.520000e+03 2.410 1.814
1597. F(37) + S(865) S(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -30.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -109.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: S(865), S(367); F(37), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -30.9 to 0.0 kJ/mol. F(37)+S(865)=S(367) 2.631310e-05 4.712 0.000
1598. F(37) + S(866) S(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -31.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -98.12
! Template reaction: R_Recombination ! Flux pairs: S(866), S(367); F(37), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.0 to 0.0 kJ/mol. F(37)+S(866)=S(367) 2.631310e-05 4.712 0.000
1599. F(37) + S(867) S(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -32.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(867), S(367); F(37), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+S(867)=S(367) 2.631310e-05 4.712 0.000
1600. H(3) + S(868) S(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(367); S(868), S(367); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(868)=S(367) 2.210370e+12 0.350 0.000
1601. C2HF4(69) + S(383) S(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.83
S298 (cal/mol*K) = -46.03
G298 (kcal/mol) = -74.11
! Template reaction: R_Recombination ! Flux pairs: S(383), S(367); C2HF4(69), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.5 to 0.0 kJ/mol. C2HF4(69)+S(383)=S(367) 2.631310e-05 4.712 0.000
1602. CHF2(82) + S(382) S(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.73
S298 (cal/mol*K) = -45.68
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: S(382), S(367); CHF2(82), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. CHF2(82)+S(382)=S(367) 2.631310e-05 4.712 0.000
1603. H(3) + S(384) S(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -1.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75
! Template reaction: R_Recombination ! Flux pairs: S(384), S(367); H(3), S(367); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(384)=S(367) 1.000000e+13 0.000 0.000
1604. S(367) S(869) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+4.0+7.0+8.5
Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")
H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -3.50
! Template reaction: 1,2_shiftC ! Flux pairs: S(367), S(869); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(367)=S(869) 1.330000e+08 1.360 37.600
1605. F(37) + S(870) S(367) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -131.49
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -122.98
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(367); S(870), S(367); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(870)=S(367) 1.000000e+13 0.000 0.000
1606. OH(6) + C4HF7(738) S(367) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(43772.1,'m^3/(mol*s)'), n=0.920148, Ea=(-2.95992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -30.07
G298 (kcal/mol) = -85.79
! Template reaction: Birad_R_Recombination ! Flux pairs: OH(6), S(367); C4HF7(738), S(367); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination OH(6)+C4HF7(738)=S(367) 4.377214e+10 0.920 -0.707
1607. CHFO(388) + C3HF6(376) S(367) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -105.02
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -93.14
! Template reaction: Birad_R_Recombination ! Flux pairs: C3HF6(376), S(367); CHFO(388), S(367); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CHFO(388)+C3HF6(376)=S(367) 2.044948e+12 0.382 -0.415
1608. F2(78) + S(871) S(367) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.5+4.1+4.5
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.23507,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -118.56
S298 (cal/mol*K) = -31.46
G298 (kcal/mol) = -109.19
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(871), S(367); F2(78), S(367); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(871)=S(367) 1.186544e+02 2.636 2.207
1609. F2(78) + S(872) S(367) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.26447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -131.68
S298 (cal/mol*K) = -35.30
G298 (kcal/mol) = -121.16
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(872), S(367); F2(78), S(367); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(872)=S(367) 1.186544e+02 2.636 1.258
1610. HF(38) + S(873) S(367) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-5.2-1.7+0.1
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(185.225,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -32.82
G298 (kcal/mol) = -12.59
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(873), S(367); HF(38), S(367); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(873)=S(367) 4.141110e+06 1.297 44.270
1611. OH(6) + C4HF7(616) S(367) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.1
Arrhenius(A=(37018.9,'m^3/(mol*s)'), n=0.7539, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C""")
H298 (kcal/mol) = -95.46
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -85.80
! Template reaction: halocarbene_recombination ! Flux pairs: OH(6), S(367); C4HF7(616), S(367); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C OH(6)+C4HF7(616)=S(367) 3.701890e+10 0.754 0.000
1612. CHFO(394) + C3HF6(376) S(367) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.0
Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")
H298 (kcal/mol) = -61.89
S298 (cal/mol*K) = -16.45
G298 (kcal/mol) = -56.99
! Template reaction: halocarbene_recombination ! Flux pairs: C3HF6(376), S(367); CHFO(394), S(367); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CHFO(394)+C3HF6(376)=S(367) 7.867230e+08 1.250 0.000
1613. S(709) S(367) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.3+8.7+9.9
Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -7.34
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -8.66
! Template reaction: intra_H_migration ! Flux pairs: S(709), S(367); ! Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH] ! Euclidian distance = 1.0 ! family: intra_H_migration S(709)=S(367) 3.660079e+10 0.777 29.986
1614. S(367) S(874) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3-0.2+4.2+6.6
Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(209.347,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -8.95
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -8.98
! Template reaction: intra_halogen_migration ! Flux pairs: S(367), S(874); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(367)=S(874) 1.861606e-02 4.168 50.035
1615. S(367) S(875) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.4+7.2+8.7
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(162.798,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.48
! Template reaction: intra_halogen_migration ! Flux pairs: S(367), S(875); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(367)=S(875) 2.015260e+12 0.188 38.910
1616. S(367) S(876) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1-1.3+3.6+6.3
Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(238.249,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -1.39
! Template reaction: intra_halogen_migration ! Flux pairs: S(367), S(876); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(367)=S(876) 7.266320e-03 4.430 56.943
1618. CF2(43) + S(877) S(863) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-14.0-7.3-3.9
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(348.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -51.86
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -40.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(863); S(877), S(863); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(877)=S(863) 2.227910e-01 3.599 83.211 DUPLICATE
1619. CHF3(42) + C3F4O(782) S(863) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+2.0+3.4+3.6
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.303,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.48
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -51.43
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4O(782), S(863); CHF3(42), S(863); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3F4O(782)=S(863) 1.051407e+60 -13.541 51.937
1620. CF3COF(77) + C2HF3(370) S(863) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+3.1+4.2+4.2
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(196.851,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -76.11
S298 (cal/mol*K) = -42.18
G298 (kcal/mol) = -63.54
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(863); CF3COF(77), S(863); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CF3COF(77)+C2HF3(370)=S(863) 1.051407e+60 -13.541 47.049
1621. C2F2O(785) + C2HF5(81) S(863) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+2.7+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(204.434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.35
S298 (cal/mol*K) = -39.56
G298 (kcal/mol) = -59.56
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F2O(785), S(863); C2HF5(81), S(863); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F2O(785)+C2HF5(81)=S(863) 1.051407e+60 -13.541 48.861
1622. CF2(43) + S(877) S(863) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(135.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.86
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -40.27
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(863); S(877), S(863); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(877)=S(863) 6.680180e-05 4.730 32.391 DUPLICATE
1623. HF(38) + C4F6O(780) S(863) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.7+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(37.376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6O(780), S(863); HF(38), S(863); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4F6O(780)=S(863) 2.246440e+07 1.448 8.933
1624. CHF(40) + C3F6O(781) S(863) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7-3.3+0.1+1.9
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(161.126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -78.96
S298 (cal/mol*K) = -38.78
G298 (kcal/mol) = -67.40
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(863); C3F6O(781), S(863); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3F6O(781)=S(863) 1.488495e+01 3.306 38.510
1625. S(723) S(863) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -84.49
! Template reaction: Intra_Disproportionation ! Flux pairs: S(723), S(863); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(723)=S(863) 5.142224e+08 0.311 5.969
1626. S(384) S(863) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+8.4+8.9+9.1
Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -78.54
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -75.83
! Template reaction: Intra_Disproportionation ! Flux pairs: S(384), S(863); ! Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(384)=S(863) 2.126104e+09 0.137 5.969
1627. F(37) + S(878) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.34802,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -108.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -97.40
! Template reaction: R_Recombination ! Flux pairs: S(878), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(878)=S(863) 1.000000e+12 0.000 0.561
1628. F(37) + S(879) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.18597,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -99.37
S298 (cal/mol*K) = -32.97
G298 (kcal/mol) = -89.55
! Template reaction: R_Recombination ! Flux pairs: S(879), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(879)=S(863) 1.000000e+12 0.000 1.478
1629. F(37) + S(880) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.43176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(880), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(880)=S(863) 1.000000e+12 0.000 0.342
1630. F(37) + S(881) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -117.08
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = -106.69
! Template reaction: R_Recombination ! Flux pairs: S(881), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(881)=S(863) 1.528870e+16 -0.421 0.000
1631. C2F3O(795) + C2HF4(69) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.7548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -80.56
S298 (cal/mol*K) = -45.26
G298 (kcal/mol) = -67.08
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(863); C2F3O(795), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2F3O(795)+C2HF4(69)=S(863) 2.631310e-05 4.712 0.658
1632. CHF2(82) + C3F5O(793) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.19
S298 (cal/mol*K) = -46.68
G298 (kcal/mol) = -74.28
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(863); C3F5O(793), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.9 to 0.0 kJ/mol. CHF2(82)+C3F5O(793)=S(863) 2.631310e-05 4.712 0.000
1633. CFO(51) + C3HF6(376) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -0.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -44.70
G298 (kcal/mol) = -69.96
! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(863); CFO(51), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.7 to 0.0 kJ/mol. CFO(51)+C3HF6(376)=S(863) 2.631310e-05 4.712 0.000
1634. H(3) + C4F7O(794) S(863) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -1.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75
! Template reaction: R_Recombination ! Flux pairs: H(3), S(863); C4F7O(794), S(863); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+C4F7O(794)=S(863) 1.000000e+13 0.000 0.000
1636. S(882) S(863) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+6.0+8.5+9.8
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(137.251,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -102.25
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = -101.74
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(882), S(863); ! Estimated from node F S(882)=S(863) 8.889520e+10 0.725 32.804
1637. S(883) S(863) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+6.7+8.8+9.9
Arrhenius(A=(9.39365e+11,'s^-1'), n=0.324012, Ea=(119.731,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014478493324023197, var=15.997960675483611, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R""")
H298 (kcal/mol) = -21.42
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -22.66
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(883), S(863); ! Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R S(883)=S(863) 9.393650e+11 0.324 28.616
1638. S(863) CF2CF2(61) + S(375) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.6-6.3-0.2+2.9
Arrhenius(A=(2.10319e+11,'s^-1'), n=0.204824, Ea=(348.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.061353959294217005, var=3.4900972510040535, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R',), comment="""Estimated from node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R""")
H298 (kcal/mol) = 67.60
S298 (cal/mol*K) = 36.81
G298 (kcal/mol) = 56.63
! Template reaction: Retroene ! Flux pairs: S(863), S(375); S(863), CF2CF2(61); ! Estimated from node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R S(863)=CF2CF2(61)+S(375) 2.103190e+11 0.205 83.394
1639. F2(78) + S(884) S(863) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.46117,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -127.20
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -116.69
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(884), S(863); F2(78), S(863); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(884)=S(863) 1.186544e+02 2.636 1.544
1640. F2(78) + S(885) S(863) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.7+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.36503,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -127.54
S298 (cal/mol*K) = -36.66
G298 (kcal/mol) = -116.61
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(885), S(863); F2(78), S(863); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(885)=S(863) 1.186544e+02 2.636 1.521
1641. F2(78) + S(886) S(863) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -146.10
S298 (cal/mol*K) = -36.32
G298 (kcal/mol) = -135.27
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(886), S(863); F2(78), S(863); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(886)=S(863) 1.186544e+02 2.636 0.000
1642. HF(38) + C4F6O(887) S(863) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.0-5.6-2.0-0.1
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(192.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -18.23
S298 (cal/mol*K) = -34.19
G298 (kcal/mol) = -8.05
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F6O(887), S(863); HF(38), S(863); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C4F6O(887)=S(863) 4.141110e+06 1.297 46.115
1644. OH(6) + S(709) H2O(2) + S(863) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O""")
H298 (kcal/mol) = -104.00
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -103.66
! Template reaction: Disproportionation ! Flux pairs: S(709), S(863); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O OH(6)+S(709)=H2O(2)+S(863) 1.000000e+13 0.000 0.000
1645. CF2(43) + C5F9(449) C6F11(512) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5-8.5-3.2+0.6
Arrhenius(A=(2.68188e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(512); C5F9(449), C6F11(512); ! Estimated from node CC ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C5F9(449)=C6F11(512) 2.681880e-93 30.038 0.000
1646. F(37) + C6F10(888) C6F11(512) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.7+5.5+5.9
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(48.5423,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -28.35
G298 (kcal/mol) = -49.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(888), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C6F10(888)=C6F11(512) 1.575000e+13 0.000 11.602
1647. F(37) + C6F10(503) C6F11(512) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.2+5.8+6.2
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(38.8122,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -67.42
S298 (cal/mol*K) = -25.47
G298 (kcal/mol) = -59.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(503), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C6F10(503)=C6F11(512) 1.575000e+13 0.000 9.276
1648. F(37) + C6F10(889) C6F11(512) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=2.59562e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing""")
H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -41.90
G298 (kcal/mol) = -101.27
! Template reaction: R_Recombination ! Flux pairs: C6F10(889), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C6F10(889)=C6F11(512) 5.000000e+13 0.000 0.000
1649. F(37) + C6F10(890) C6F11(512) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=2.59562e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing""")
H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -101.25
! Template reaction: R_Recombination ! Flux pairs: C6F10(890), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C6F10(890)=C6F11(512) 5.000000e+13 0.000 0.000
1650. F(37) + C6F10(504) C6F11(512) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85
! Template reaction: R_Recombination ! Flux pairs: C6F10(504), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(504)=C6F11(512) 1.178850e+16 -0.943 0.000
1651. C6F11(891) C6F11(512) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.3+7.3+8.8
Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -24.25
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -24.13
! Template reaction: 1,2_shiftC ! Flux pairs: C6F11(891), C6F11(512); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C6F11(891)=C6F11(512) 2.660000e+08 1.360 37.600
1652. CF3(45) + C5F8(892) C6F11(512) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -107.39
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -95.59
! Template reaction: Birad_R_Recombination ! Flux pairs: CF3(45), C6F11(512); C5F8(892), C6F11(512); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF3(45)+C5F8(892)=C6F11(512) 2.044948e+12 0.382 -0.415
1653. C6F11(893) C6F11(512) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+7.4+8.6+9.2
Arrhenius(A=(2.23e+07,'s^-1'), n=1, Ea=(56.484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra_secNd;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -34.53
S298 (cal/mol*K) = -11.70
G298 (kcal/mol) = -31.05
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C6F11(893), C6F11(512); ! Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra_secNd;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C6F11(893)=C6F11(512) 2.230000e+07 1.000 13.500
1654. F2(78) + C6F9(894) C6F11(512) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(894), C6F11(512); F2(78), C6F11(512); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(894)=C6F11(512) 1.186544e+02 2.636 0.000
1655. F2(78) + C6F9(895) C6F11(512) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.68254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.15
S298 (cal/mol*K) = -37.06
G298 (kcal/mol) = -112.10
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(895), C6F11(512); F2(78), C6F11(512); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(895)=C6F11(512) 1.186544e+02 2.636 1.836
1656. C6F11(514) C6F11(512) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+0.1+4.3+6.5
Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(198.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")
H298 (kcal/mol) = -14.40
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -12.86
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(514), C6F11(512); ! Estimated from node R3F C6F11(514)=C6F11(512) 9.308030e-03 4.168 47.480
1657. C6F11(513) C6F11(512) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+4.6+7.3+8.6
Arrhenius(A=(1.00763e+12,'s^-1'), n=0.18834, Ea=(153.076,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C""")
H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -13.00
! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(513), C6F11(512); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C C6F11(513)=C6F11(512) 1.007630e+12 0.188 36.586
1659. CF2(43) + C5HF9(813) S(896) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-8.2-2.9+0.9
Arrhenius(A=(5.36376e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(896); C5HF9(813), S(896); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C5HF9(813)=S(896) 5.363760e-93 30.038 0.000
1660. CF2(43) + C5HF9(592) S(896) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-8.2-3.5-1.0
Arrhenius(A=(1.33582e-06,'m^3/(mol*s)'), n=3.3552, Ea=(237.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R""")
H298 (kcal/mol) = -72.14
S298 (cal/mol*K) = -44.42
G298 (kcal/mol) = -58.90
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(896); C5HF9(592), S(896); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R CF2(43)+C5HF9(592)=S(896) 1.335820e+00 3.355 56.870
1661. S(897) S(896) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+10.5+10.6+10.7
Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -85.99
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -80.08
! Template reaction: Birad_recombination ! Flux pairs: S(897), S(896); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(897)=S(896) 7.760000e+09 0.311 1.700
1662. S(898) S(896) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+10.5+10.6+10.7
Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -89.93
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -83.51
! Template reaction: Birad_recombination ! Flux pairs: S(898), S(896); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(898)=S(896) 7.760000e+09 0.311 1.700
1663. S(899) S(896) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+10.5+10.6+10.7
Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] Euclidian distance = 2.23606797749979 family: Birad_recombination""")
H298 (kcal/mol) = -93.27
S298 (cal/mol*K) = -24.88
G298 (kcal/mol) = -85.86
! Template reaction: Birad_recombination ! Flux pairs: S(899), S(896); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] ! Euclidian distance = 2.23606797749979 ! family: Birad_recombination S(899)=S(896) 7.760000e+09 0.311 1.700
1664. F(37) + S(900) S(896) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -101.66
! Template reaction: R_Recombination ! Flux pairs: S(900), S(896); F(37), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(900)=S(896) 1.719050e+16 -0.967 0.000
1665. F(37) + S(901) S(896) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.2+7.0
Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")
H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -101.68
! Template reaction: R_Recombination ! Flux pairs: S(901), S(896); F(37), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(901)=S(896) 1.719050e+16 -0.967 0.000
1666. F(37) + S(902) S(896) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Ea raised from -1.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85
! Template reaction: R_Recombination ! Flux pairs: S(902), S(896); F(37), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. F(37)+S(902)=S(896) 1.000000e+12 0.000 0.000
1667. CF3(45) + C5HF8(903) S(896) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -91.04
S298 (cal/mol*K) = -47.93
G298 (kcal/mol) = -76.76
! Template reaction: R_Recombination ! Flux pairs: C5HF8(903), S(896); CF3(45), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CF3(45)+C5HF8(903)=S(896) 1.178850e+16 -0.943 0.000
1669. HF(38) + C6F10(888) S(896) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1-5.6-2.0-0.1
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(193.211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -18.09
S298 (cal/mol*K) = -35.81
G298 (kcal/mol) = -7.42
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(888), S(896); HF(38), S(896); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C6F10(888)=S(896) 4.141110e+06 1.297 46.178
1670. HF(38) + C6F10(503) S(896) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1-3.5-0.5+1.0
Arrhenius(A=(2440.53,'m^3/(mol*s)'), n=0.555273, Ea=(162.803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02490224669972618, var=24.454414706883135, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R""")
H298 (kcal/mol) = -27.81
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = -17.99
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(503), S(896); HF(38), S(896); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R HF(38)+C6F10(503)=S(896) 2.440530e+09 0.555 38.911
1671. F2(78) + C6HF9(904) S(896) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.10
S298 (cal/mol*K) = -38.18
G298 (kcal/mol) = -126.72
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(904), S(896); F2(78), S(896); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(904)=S(896) 1.186544e+02 2.636 0.000
1672. F2(78) + C6HF9(905) S(896) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(905), S(896); F2(78), S(896); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(905)=S(896) 1.186544e+02 2.636 0.000
1673. CF2(43) + S(303) S(273) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.2-14.0-7.3-3.8
Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(347.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")
H298 (kcal/mol) = -52.15
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -40.03
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(273); S(303), S(273); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(303)=S(273) 2.227910e-01 3.599 83.073 DUPLICATE
1674. CF4(44) + S(307) S(273) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+2.7+3.9+4.0
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(208.142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -69.06
S298 (cal/mol*K) = -40.76
G298 (kcal/mol) = -56.91
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(273); CF4(44), S(273); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+S(307)=S(273) 1.401876e+60 -13.541 49.747
1675. S(306) + C2F4(142) S(273) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+3.0+4.0+4.0
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(195.72,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -76.82
S298 (cal/mol*K) = -43.07
G298 (kcal/mol) = -63.99
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(273); S(306), S(273); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+C2F4(142)=S(273) 7.009380e+59 -13.541 46.778
1676. CHF(40) + S(906) S(273) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-3.9-0.9+0.7
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(139.503,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = -42.27
G298 (kcal/mol) = -66.62
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(273); S(906), S(273); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(906)=S(273) 2.125530e-01 3.341 33.342
1677. CF2(43) + S(303) S(273) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.8-9.5-4.2-1.4
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(272.05,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -52.15
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -40.03
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(273); S(303), S(273); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(303)=S(273) 4.007460e+00 3.355 65.022 DUPLICATE
1678. F(37) + S(907) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.0203257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -115.85
S298 (cal/mol*K) = -38.11
G298 (kcal/mol) = -104.49
! Template reaction: R_Recombination ! Flux pairs: S(907), S(273); F(37), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(907)=S(273) 1.000000e+12 0.000 0.005
1679. F(37) + S(908) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -109.10
S298 (cal/mol*K) = -36.04
G298 (kcal/mol) = -98.36
! Template reaction: R_Recombination ! Flux pairs: S(908), S(273); F(37), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(908)=S(273) 1.528870e+16 -0.421 0.000
1680. F(37) + S(323) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -121.61
S298 (cal/mol*K) = -37.31
G298 (kcal/mol) = -110.49
! Template reaction: R_Recombination ! Flux pairs: S(323), S(273); F(37), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(323)=S(273) 1.000000e+12 0.000 0.000
1681. OH(6) + C3HF6(584) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -100.15
S298 (cal/mol*K) = -40.93
G298 (kcal/mol) = -87.95
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(273); C3HF6(584), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+C3HF6(584)=S(273) 7.700000e+13 0.000 0.000
1682. H(3) + S(712) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -105.30
S298 (cal/mol*K) = -28.45
G298 (kcal/mol) = -96.82
! Template reaction: R_Recombination ! Flux pairs: H(3), S(273); S(712), S(273); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(712)=S(273) 2.210370e+12 0.350 0.000
1683. CH2FO(326) + C2F5(153) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -8.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.27
S298 (cal/mol*K) = -47.72
G298 (kcal/mol) = -75.04
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(273); C2F5(153), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.2 to 0.0 kJ/mol. CH2FO(326)+C2F5(153)=S(273) 2.631310e-05 4.712 0.000
1684. CF3(45) + S(325) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -11.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.25
S298 (cal/mol*K) = -47.60
G298 (kcal/mol) = -78.07
! Template reaction: R_Recombination ! Flux pairs: S(325), S(273); CF3(45), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -11.8 to 0.0 kJ/mol. CF3(45)+S(325)=S(273) 2.631310e-05 4.712 0.000
1685. H(3) + S(371) S(273) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0.401657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C""")
H298 (kcal/mol) = -97.32
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = -88.05
! Template reaction: R_Recombination ! Flux pairs: S(371), S(273); H(3), S(273); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C H(3)+S(371)=S(273) 1.000000e+13 0.000 0.096
1686. S(273) S(609) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -1.57
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -1.72
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(273), S(609); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(273)=S(609) 2.000000e+13 0.000 71.463
1687. OF(330) + C3HF5(585) S(273) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -108.86
S298 (cal/mol*K) = -41.56
G298 (kcal/mol) = -96.47
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C3HF5(585), S(273); OF(330), S(273); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+C3HF5(585)=S(273) 2.860451e+02 2.818 55.400
1688. CHF3O(909) + CHFCF2(55) S(273) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -24.62
S298 (cal/mol*K) = -41.44
G298 (kcal/mol) = -12.27
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(273); CHF3O(909), S(273); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHF3O(909)+CHFCF2(55)=S(273) 1.790000e-05 3.970 78.700
1690. F2(78) + S(911) S(273) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.7+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.03972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -128.71
S298 (cal/mol*K) = -36.51
G298 (kcal/mol) = -117.83
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(911), S(273); F2(78), S(273); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(911)=S(273) 1.186544e+02 2.636 1.444
1691. F2(78) + S(912) S(273) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -146.14
S298 (cal/mol*K) = -39.86
G298 (kcal/mol) = -134.27
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(912), S(273); F2(78), S(273); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(912)=S(273) 1.186544e+02 2.636 0.000
1692. HF(38) + S(913) S(273) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-5.3-1.8-0.0
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(187.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -20.90
S298 (cal/mol*K) = -35.04
G298 (kcal/mol) = -10.46
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(913), S(273); HF(38), S(273); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(913)=S(273) 4.141110e+06 1.297 44.922
1695. CF4(44) + C2HFO(914) S(910) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+3.1+4.2+4.2
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(199.754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -74.27
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -62.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HFO(914), S(910); CF4(44), S(910); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C2HFO(914)=S(910) 1.401876e+60 -13.541 47.742
1696. CF2(43) + CF3CHO(75) S(910) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-9.4-4.1-1.4
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(269.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -53.79
S298 (cal/mol*K) = -39.66
G298 (kcal/mol) = -41.97
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(910); CF3CHO(75), S(910); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+CF3CHO(75)=S(910) 4.007460e+00 3.355 64.331
1697. S(915) S(910) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+5.2+7.9+9.4
Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(152.637,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")
H298 (kcal/mol) = -90.55
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -90.23
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(915), S(910); ! Estimated from node F S(915)=S(910) 8.889520e+10 0.725 36.481
1699. F(37) + C3HF4O(86) S(910) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(3.54124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -105.54
S298 (cal/mol*K) = -32.57
G298 (kcal/mol) = -95.83
! Template reaction: R_Recombination ! Flux pairs: C3HF4O(86), S(910); F(37), S(910); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF4O(86)=S(910) 1.000000e+12 0.000 0.846
1700. F(37) + S(917) S(910) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.10
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -112.00
! Template reaction: R_Recombination ! Flux pairs: S(917), S(910); F(37), S(910); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(917)=S(910) 1.000000e+12 0.000 0.000
1701. CF3(45) + S(918) S(910) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.0588957,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -82.65
S298 (cal/mol*K) = -41.20
G298 (kcal/mol) = -70.37
! Template reaction: R_Recombination ! Flux pairs: S(918), S(910); CF3(45), S(910); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF3(45)+S(918)=S(910) 2.631310e-05 4.712 0.014
1703. H(3) + C3F5O(919) S(910) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+8.0+8.1+8.1
Arrhenius(A=(2.88633e+07,'m^3/(mol*s)'), n=0.213913, Ea=(2.48137,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=8.197906922440378e-05, var=0.01210657880115639, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Ext-5R!H-R',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Ext-5R!H-R""")
H298 (kcal/mol) = -89.49
S298 (cal/mol*K) = -28.06
G298 (kcal/mol) = -81.13
! Template reaction: R_Recombination ! Flux pairs: H(3), S(910); C3F5O(919), S(910); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Ext-5R!H-R H(3)+C3F5O(919)=S(910) 2.886330e+13 0.214 0.593
1704. F2(78) + S(920) S(910) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -140.44
S298 (cal/mol*K) = -35.88
G298 (kcal/mol) = -129.75
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(920), S(910); F2(78), S(910); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(920)=S(910) 1.186544e+02 2.636 0.000
1705. HF(38) + C3F4O(89) S(910) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-5.9-1.9+0.1
Arrhenius(A=(2676.63,'m^3/(mol*s)'), n=0.732206, Ea=(219.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13214706218215122, var=14.38614219007748, Tref=1000.0, N=10, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = -33.37
G298 (kcal/mol) = -13.96
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4O(89), S(910); HF(38), S(910); ! Estimated from node HF_Ext-3COCdCddCtO2d-R HF(38)+C3F4O(89)=S(910) 2.676630e+09 0.732 52.543
1706. OH(6) + S(908) H2O(2) + S(910) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.3+7.3
Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=3.4192e-08, Ea=(1.39043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O""")
H298 (kcal/mol) = -81.27
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -80.90
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(908), S(910); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O OH(6)+S(908)=H2O(2)+S(910) 2.410000e+13 0.000 0.332
1707. OH(6) + S(921) H2O(2) + S(910) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -99.32
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -100.32
! Template reaction: Disproportionation ! Flux pairs: S(921), S(910); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(921)=H2O(2)+S(910) 2.000000e+13 0.000 0.000
1708. CF2(43) + S(922) S(916) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.2+5.4+5.5
Arrhenius(A=(2.13916e+09,'m^3/(mol*s)'), n=-1.00842, Ea=(20.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17406617270594374, var=16.167420070870673, Tref=1000.0, N=4, data_mean=0.0, correlation='OHOY',), comment="""Estimated from node OHOY""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -129.61
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(916); S(922), S(916); ! Estimated from node OHOY CF2(43)+S(922)=S(916) 2.139160e+15 -1.008 5.006
1709. F(37) + S(923) S(916) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -126.04
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -115.13
! Template reaction: R_Recombination ! Flux pairs: S(923), S(916); F(37), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(923)=S(916) 1.000000e+12 0.000 0.000
1710. F(37) + S(924) S(916) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -126.30
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -115.66
! Template reaction: R_Recombination ! Flux pairs: S(924), S(916); F(37), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(924)=S(916) 1.000000e+12 0.000 0.000
1711. CF3(45) + S(918) S(916) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")
H298 (kcal/mol) = -72.40
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -60.03
! Template reaction: R_Recombination ! Flux pairs: S(918), S(916); CF3(45), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CF3(45)+S(918)=S(916) 9.040000e+12 0.000 0.000
1712. CF3O(48) + CF2CH(73) S(916) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.38316e+06,'m^3/(mol*s)'), n=1.31229e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.016021952005170214, var=0.3543710496450803, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C""")
H298 (kcal/mol) = -104.33
S298 (cal/mol*K) = -42.46
G298 (kcal/mol) = -91.67
! Template reaction: R_Recombination ! Flux pairs: CF2CH(73), S(916); CF3O(48), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C CF3O(48)+CF2CH(73)=S(916) 7.383160e+12 0.000 0.000
1713. H(3) + C3F5O(925) S(916) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Sp-3C=2C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Sp-3C=2C Ea raised from -6.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -113.34
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = -104.65
! Template reaction: R_Recombination ! Flux pairs: H(3), S(916); C3F5O(925), S(916); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Sp-3C=2C ! Ea raised from -6.0 to 0.0 kJ/mol. H(3)+C3F5O(925)=S(916) 1.000000e+13 0.000 0.000
1714. S(926) S(916) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+11.9+12.0+11.9
Arrhenius(A=(1.18269e+17,'s^-1'), n=-1.42952, Ea=(16.1118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5517143818398826, var=16.398565006535087, Tref=1000.0, N=6, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br',), comment="""Estimated from node CCH_Ext-3C-R_N-4R!H->Br""")
H298 (kcal/mol) = -73.72
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -66.02
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(926), S(916); ! Estimated from node CCH_Ext-3C-R_N-4R!H->Br S(926)=S(916) 1.182690e+17 -1.430 3.851
1715. S(927) S(916) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.0+8.4+9.6
Arrhenius(A=(1.91033e+10,'s^-1'), n=0.827, Ea=(128.703,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY""")
H298 (kcal/mol) = -50.33
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -49.36
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(927), S(916); ! Estimated from node CCY S(927)=S(916) 1.910330e+10 0.827 30.761
1716. HF(38) + C3F4O(928) S(916) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-3.8-0.9+0.2
Arrhenius(A=(1.64483e+40,'m^3/(mol*s)'), n=-10.004, Ea=(267.444,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd""")
H298 (kcal/mol) = -52.40
S298 (cal/mol*K) = -33.74
G298 (kcal/mol) = -42.34
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4O(928), S(916); HF(38), S(916); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd HF(38)+C3F4O(928)=S(916) 1.644830e+46 -10.004 63.921
1717. CF2(43) + S(929) S(916) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.2+5.4+5.6
Arrhenius(A=(3.66533e+06,'cm^3/(mol*s)'), n=1.53, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for CF2 Exact match found for rate rule [CF2] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -131.13
S298 (cal/mol*K) = -44.25
G298 (kcal/mol) = -117.95
! Template reaction: halocarbene_recombination_double ! Flux pairs: S(929), S(916); CF2(43), S(916); ! From training reaction 6 used for CF2 ! Exact match found for rate rule [CF2] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(929)=S(916) 3.665329e+06 1.530 0.000
1718. H2O(2) + S(916) S(930) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/monosub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -27.64
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = -17.61
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(930); S(916), S(930); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/monosub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(916)=S(930) 5.720901e+02 2.818 55.400
1719. H2O(2) + S(916) S(931) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -25.40
S298 (cal/mol*K) = -30.65
G298 (kcal/mol) = -16.27
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(931); S(916), S(931); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(916)=S(931) 5.720901e+02 2.818 55.400
1720. OH(6) + S(932) H2O(2) + S(916) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.1+7.3+7.4
Arrhenius(A=(2.1924e+06,'m^3/(mol*s)'), n=0.397836, Ea=(8.09784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.02939409830442325, var=0.1724814742321302, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -76.14
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = -74.63
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(932), S(916); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(932)=H2O(2)+S(916) 2.192400e+12 0.398 1.935
1721. OH(6) + S(933) H2O(2) + S(916) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.7+6.9+7.1
Arrhenius(A=(1132.27,'m^3/(mol*s)'), n=1.22871, Ea=(1.64275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1058048320576809, var=0.12388348619976208, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R""")
H298 (kcal/mol) = -73.01
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -70.89
! Template reaction: Disproportionation ! Flux pairs: S(933), S(916); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R OH(6)+S(933)=H2O(2)+S(916) 1.132270e+09 1.229 0.393
1722. H(3) + CO(934) HCO(14) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Hrad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -149.33
S298 (cal/mol*K) = -29.27
G298 (kcal/mol) = -140.61
! Template reaction: Birad_R_Recombination ! Flux pairs: H(3), HCO(14); CO(934), HCO(14); ! Estimated using an average for rate rule [Hrad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(3)+CO(934)=HCO(14) 1.000000e+13 0.000 0.000
1723. CF2(43) + S(935) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.0-13.7-7.0-3.6
Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(348.335,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -39.97
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(861); S(935), S(861); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(935)=S(861) 4.455820e-01 3.599 83.254 DUPLICATE
1724. S(306) + C3HF5(368) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+2.4+3.6+3.7
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(206.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(861); S(306), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+C3HF5(368)=S(861) 7.009380e+59 -13.541 49.434
1725. C2HF5(81) + S(307) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+2.5+3.8+3.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(207.961,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -69.17
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -56.73
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(861); C2HF5(81), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF5(81)+S(307)=S(861) 1.051407e+60 -13.541 49.704
1726. CHF3(42) + S(304) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+2.4+3.7+3.8
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.55,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.58
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -55.45
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(861); CHF3(42), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+S(304)=S(861) 1.051407e+60 -13.541 50.323
1727. C2HF3(370) + S(303) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+3.0+4.1+4.1
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(199.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -41.01
G298 (kcal/mol) = -62.35
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(861); S(303), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(303)=S(861) 1.051407e+60 -13.541 47.630
1728. H2O(2) + C4HF7(616) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+0.9+2.7+3.8
Arrhenius(A=(3.5279e-12,'m^3/(mol*s)'), n=5.02686, Ea=(51.7943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='OH_N-2Br1sCl1sF1sHI1s->H_2Br1sCl1sF1sI1s->F1s',), comment="""Estimated from node OH_N-2Br1sCl1sF1sHI1s->H_2Br1sCl1sF1sI1s->F1s Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -75.39
S298 (cal/mol*K) = -38.46
G298 (kcal/mol) = -63.93
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(861); H2O(2), S(861); ! Estimated from node OH_N-2Br1sCl1sF1sHI1s->H_2Br1sCl1sF1sI1s->F1s ! Multiplied by reaction path degeneracy 2.0 H2O(2)+C4HF7(616)=S(861) 3.527900e-06 5.027 12.379
1729. CHF(40) + S(936) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-4.0-1.0+0.7
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(140.841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -78.27
S298 (cal/mol*K) = -39.28
G298 (kcal/mol) = -66.57
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(861); S(936), S(861); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(936)=S(861) 2.125530e-01 3.341 33.662
1730. CF2(43) + S(935) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-3.1+0.1+1.9
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(135.659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -39.97
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(861); S(935), S(861); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(935)=S(861) 6.680180e-05 4.730 32.423 DUPLICATE
1731. HF(38) + S(302) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.7+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(37.376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(861); HF(38), S(861); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+S(302)=S(861) 2.246440e+07 1.448 8.933
1732. CHF(40) + S(273) S(861) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8-3.3+0.1+1.9
Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(161.449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -78.73
S298 (cal/mol*K) = -36.72
G298 (kcal/mol) = -67.79
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(861); S(273), S(861); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(273)=S(861) 1.488495e+01 3.306 38.587
1733. F(37) + S(937) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.79143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(937), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(937)=S(861) 1.000000e+12 0.000 0.428
1734. F(37) + S(938) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.11458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -109.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: S(938), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(938)=S(861) 1.000000e+12 0.000 0.505
1735. F(37) + S(939) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(939), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(939)=S(861) 1.528870e+16 -0.421 0.000
1736. F(37) + S(940) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.43176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49
! Template reaction: R_Recombination ! Flux pairs: S(940), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(940)=S(861) 1.000000e+12 0.000 0.342
1737. OH(6) + S(743) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -39.52
G298 (kcal/mol) = -86.92
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(861); S(743), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(743)=S(861) 7.700000e+13 0.000 0.000
1738. H(3) + S(709) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(861); S(709), S(861); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(709)=S(861) 2.210370e+12 0.350 0.000
1739. C2HF4(69) + S(325) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.09
S298 (cal/mol*K) = -48.76
G298 (kcal/mol) = -73.56
! Template reaction: R_Recombination ! Flux pairs: S(325), S(861); C2HF4(69), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.8 to 0.0 kJ/mol. C2HF4(69)+S(325)=S(861) 2.631310e-05 4.712 0.000
1740. CH2FO(326) + C3HF6(376) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -6.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.56
S298 (cal/mol*K) = -46.95
G298 (kcal/mol) = -73.57
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(861); C3HF6(376), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.1 to 0.0 kJ/mol. CH2FO(326)+C3HF6(376)=S(861) 2.631310e-05 4.712 0.000
1741. CHF2(82) + S(323) S(861) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -5.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -87.09
S298 (cal/mol*K) = -43.87
G298 (kcal/mol) = -74.02
! Template reaction: R_Recombination ! Flux pairs: S(323), S(861); CHF2(82), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.5 to 0.0 kJ/mol. CHF2(82)+S(323)=S(861) 2.631310e-05 4.712 0.000
1744. S(861) S(623) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(861), S(623); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(861)=S(623) 2.000000e+13 0.000 71.463
1745. OF(330) + S(745) S(861) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.23
S298 (cal/mol*K) = -40.00
G298 (kcal/mol) = -95.32
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(745), S(861); OF(330), S(861); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(745)=S(861) 2.860451e+02 2.818 55.400
1746. CHFCF2(55) + S(298) S(861) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -23.74
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -11.73
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(861); S(298), S(861); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(298)=S(861) 1.790000e-05 3.970 78.700
1747. HF(38) + S(941) S(861) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(941), S(861); HF(38), S(861); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(941)=S(861) 1.091560e+05 1.865 35.280
1748. F2(78) + S(942) S(861) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.65879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -130.13
S298 (cal/mol*K) = -38.74
G298 (kcal/mol) = -118.59
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(942), S(861); F2(78), S(861); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(942)=S(861) 1.186544e+02 2.636 1.352
1749. F2(78) + S(943) S(861) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(943), S(861); F2(78), S(861); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(943)=S(861) 1.186544e+02 2.636 1.700
1750. F2(78) + S(944) S(861) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.27517,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -131.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -120.62
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(944), S(861); F2(78), S(861); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(944)=S(861) 1.186544e+02 2.636 1.261
1751. HF(38) + S(864) S(861) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.8-2.2-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(864), S(861); HF(38), S(861); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(864)=S(861) 4.141110e+06 1.297 47.286
1752. HF(38) + S(848) S(861) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-5.2-1.7+0.1
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(185.304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -22.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -12.06
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(848), S(861); HF(38), S(861); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(848)=S(861) 4.141110e+06 1.297 44.289
1753. S(861) HF(38) + CHFO(47) + C3HF5(586) XY_elimination_hydroxyl
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+0.9+5.2+7.4
Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(237.806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 28.07
S298 (cal/mol*K) = 74.68
G298 (kcal/mol) = 5.81
! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(861), HF(38); S(861), C3HF5(586); S(861), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(861)=HF(38)+CHFO(47)+C3HF5(586) 1.772046e+10 1.028 56.837
1754. CF2(43) + C4F7(183) C5F9(811) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+2.7+3.7+3.7
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(195.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -77.10
S298 (cal/mol*K) = -43.52
G298 (kcal/mol) = -64.13
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(811); C4F7(183), C5F9(811); ! Estimated from node Root CF2(43)+C4F7(183)=C5F9(811) 3.504690e+59 -13.541 46.673
1755. F(37) + C5F8(945) C5F9(811) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.7+5.6+6.0
Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(47.0783,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")
H298 (kcal/mol) = -59.08
S298 (cal/mol*K) = -26.08
G298 (kcal/mol) = -51.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(945), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(945)=C5F9(811) 1.575000e+13 0.000 11.252
1756. CF2CF2(61) + C3F5(603) C5F9(811) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+4.9+5.4+5.7
Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -57.83
S298 (cal/mol*K) = -38.11
G298 (kcal/mol) = -46.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C5F9(811); C3F5(603), C5F9(811); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+C3F5(603)=C5F9(811) 5.040000e+03 2.410 0.000
1757. F(37) + C5F8(946) C5F9(811) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -21.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.57
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = -89.02
! Template reaction: R_Recombination ! Flux pairs: C5F8(946), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -21.4 to 0.0 kJ/mol. F(37)+C5F8(946)=C5F9(811) 2.631310e-05 4.712 0.000
1758. F(37) + C5F8(947) C5F9(811) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -38.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -116.92
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -105.45
! Template reaction: R_Recombination ! Flux pairs: C5F8(947), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -38.5 to 0.0 kJ/mol. F(37)+C5F8(947)=C5F9(811) 5.262620e-05 4.712 0.000
1759. F(37) + C5F8(948) C5F9(811) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -45.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -35.72
G298 (kcal/mol) = -113.92
! Template reaction: R_Recombination ! Flux pairs: C5F8(948), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -45.7 to 0.0 kJ/mol. F(37)+C5F8(948)=C5F9(811) 2.631310e-05 4.712 0.000
1760. C2F4(164) + C3F5(603) C5F9(811) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -26.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -104.96
S298 (cal/mol*K) = -48.56
G298 (kcal/mol) = -90.48
! Template reaction: R_Recombination ! Flux pairs: C3F5(603), C5F9(811); C2F4(164), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -26.3 to 0.0 kJ/mol. C2F4(164)+C3F5(603)=C5F9(811) 5.262620e-05 4.712 0.000
1761. CF3(45) + C4F6(540) C5F9(811) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -29.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -108.19
S298 (cal/mol*K) = -49.58
G298 (kcal/mol) = -93.41
! Template reaction: R_Recombination ! Flux pairs: C4F6(540), C5F9(811); CF3(45), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.7 to 0.0 kJ/mol. CF3(45)+C4F6(540)=C5F9(811) 2.631310e-05 4.712 0.000
1762. C5F9(811) C5F9(949) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-0.3+4.5+6.9
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(269.23,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.63
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -17.74
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C5F9(811), C5F9(949); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F9(811)=C5F9(949) 7.459320e+11 0.639 64.347
1763. F(37) + C5F8(950) C5F9(811) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.29
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = -99.56
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(811); C5F8(950), C5F9(811); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(950)=C5F9(811) 1.000000e+13 0.000 0.000
1764. CF2(168) + C4F7(951) C5F9(811) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.0899e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -40.80
G298 (kcal/mol) = -97.28
! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(951), C5F9(811); CF2(168), C5F9(811); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C4F7(951)=C5F9(811) 4.089896e+12 0.382 -0.415
1766. F(37) + C5F8(952) C5F9(811) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -102.48
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = -93.18
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(811); C5F8(952), C5F9(811); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(952)=C5F9(811) 5.185060e+11 0.472 0.000
1767. CF2(43) + C4F7(951) C5F9(811) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.3
Arrhenius(A=(1573.45,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.68
S298 (cal/mol*K) = -40.80
G298 (kcal/mol) = -40.53
! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(951), C5F9(811); CF2(43), C5F9(811); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4F7(951)=C5F9(811) 1.573446e+09 1.250 0.000
1768. C5F9(811) C5F9(953) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+5.5+8.0+9.3
Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(140.251,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -21.66
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -20.30
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(811), C5F9(953); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C5F9(811)=C5F9(953) 2.015260e+12 0.188 33.521
1769. C5F9(811) C5F9(954) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8-0.6+4.2+6.7
Arrhenius(A=(0.0108995,'s^-1'), n=4.43046, Ea=(228.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -6.93
S298 (cal/mol*K) = 0.47
G298 (kcal/mol) = -7.07
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(811), C5F9(954); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 3.0 C5F9(811)=C5F9(954) 1.089948e-02 4.430 54.517
1770. C5F9(955) C5F9(811) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7-1.8+3.2+5.8
Arrhenius(A=(0.00165257,'s^-1'), n=4.50663, Ea=(240.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 2.31
G298 (kcal/mol) = -1.40
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(955), C5F9(811); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 3.0 C5F9(955)=C5F9(811) 1.652574e-03 4.507 57.496
1771. OH(6) + C5HF9(815) H2O(2) + C5F9(811) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.1+7.2
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(7.33308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -77.41
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -76.00
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C5HF9(815), C5F9(811); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(815)=H2O(2)+C5F9(811) 2.200000e+13 0.000 1.753
1772. OH(6) + C5HF9(956) H2O(2) + C5F9(811) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(8.73801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -74.32
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = -72.58
! Template reaction: Disproportionation ! Flux pairs: C5HF9(956), C5F9(811); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(956)=H2O(2)+C5F9(811) 2.200000e+13 0.000 2.088
1774. H2O(2) + C5F9(811) S(958) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -28.47
S298 (cal/mol*K) = -34.73
G298 (kcal/mol) = -18.12
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(958); C5F9(811), S(958); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(811)=S(958) 5.720901e+02 2.818 55.400
1775. H2O(2) + C5F9(811) S(959) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -18.47
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -7.84
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(959); C5F9(811), S(959); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(811)=S(959) 5.720901e+02 2.818 55.400
1776. CF2(43) + C4F7(439) C5F9(809) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.0-7.9-3.3-0.8
Arrhenius(A=(1.33582e-06,'m^3/(mol*s)'), n=3.3552, Ea=(231.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R""")
H298 (kcal/mol) = -76.07
S298 (cal/mol*K) = -48.07
G298 (kcal/mol) = -61.74
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(809); C4F7(439), C5F9(809); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R CF2(43)+C4F7(439)=C5F9(809) 1.335820e+00 3.355 55.335
1777. CF3(45) + C4F6(552) C5F9(809) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.4+4.9+5.2
Arrhenius(A=(1.43165,'m^3/(mol*s)'), n=1.58832, Ea=(9.52917,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2743586997156029, var=2.1590031255329776, Tref=1000.0, N=359, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R""")
H298 (kcal/mol) = -43.21
S298 (cal/mol*K) = -41.21
G298 (kcal/mol) = -30.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F6(552), C5F9(809); CF3(45), C5F9(809); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R CF3(45)+C4F6(552)=C5F9(809) 1.431650e+06 1.588 2.278
1778. F(37) + C5F8(960) C5F9(809) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -109.32
S298 (cal/mol*K) = -40.28
G298 (kcal/mol) = -97.31
! Template reaction: R_Recombination ! Flux pairs: C5F8(960), C5F9(809); F(37), C5F9(809); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(960)=C5F9(809) 1.178850e+16 -0.943 0.000
1779. F(37) + C5F8(961) C5F9(809) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -39.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.50
S298 (cal/mol*K) = -38.02
G298 (kcal/mol) = -106.17
! Template reaction: R_Recombination ! Flux pairs: C5F8(961), C5F9(809); F(37), C5F9(809); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -39.1 to 0.0 kJ/mol. F(37)+C5F8(961)=C5F9(809) 5.262620e-05 4.712 0.000
1780. CF3(45) + C4F6(553) C5F9(809) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.2+7.1+7.0
Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")
H298 (kcal/mol) = -85.13
S298 (cal/mol*K) = -49.42
G298 (kcal/mol) = -70.40
! Template reaction: R_Recombination ! Flux pairs: C4F6(553), C5F9(809); CF3(45), C5F9(809); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CF3(45)+C4F6(553)=C5F9(809) 1.178850e+16 -0.943 0.000
1781. CF2(43) + C4F7(951) C5F9(809) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.5+4.2
Arrhenius(A=(1.90535e-05,'m^3/(mol*s)'), n=2.97694, Ea=(35.343,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CF2;mb_db] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -36.37
S298 (cal/mol*K) = -48.74
G298 (kcal/mol) = -21.84
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C4F7(951), C5F9(809); CF2(43), C5F9(809); ! Estimated using an average for rate rule [CF2;mb_db] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1+2_Cycloaddition CF2(43)+C4F7(951)=C5F9(809) 1.905353e+01 2.977 8.447
1782. C5F9(809) C5F9(962) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+4.0+7.0+8.5
Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")
H298 (kcal/mol) = -7.54
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = -8.97
! Template reaction: 1,2_shiftC ! Flux pairs: C5F9(809), C5F9(962); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC C5F9(809)=C5F9(962) 1.330000e+08 1.360 37.600
1783. F(37) + C5F8(963) C5F9(809) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.63
S298 (cal/mol*K) = -30.33
G298 (kcal/mol) = -99.59
! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(809); C5F8(963), C5F9(809); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(963)=C5F9(809) 1.000000e+13 0.000 0.000
1784. CF2(168) + C4F7(560) C5F9(809) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/Cs3;Birad] Euclidian distance = 4.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -102.91
S298 (cal/mol*K) = -45.36
G298 (kcal/mol) = -89.40
! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(560), C5F9(809); CF2(168), C5F9(809); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/Cs3;Birad] ! Euclidian distance = 4.0 ! family: Birad_R_Recombination CF2(168)+C4F7(560)=C5F9(809) 2.044948e+12 0.382 -0.415
1785. F2(78) + C5F7(964) C5F9(809) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -153.87
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -141.83
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(964), C5F9(809); F2(78), C5F9(809); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(964)=C5F9(809) 1.186544e+02 2.636 0.000
1786. F(37) + C5F8(965) C5F9(809) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.3
Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")
H298 (kcal/mol) = -107.50
S298 (cal/mol*K) = -32.44
G298 (kcal/mol) = -97.83
! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(809); C5F8(965), C5F9(809); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(965)=C5F9(809) 5.185060e+11 0.472 0.000
1787. CF2(43) + C4F7(560) C5F9(809) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.2+6.6
Arrhenius(A=(0.00976185,'m^3/(mol*s)'), n=2.64543, Ea=(5.45563,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.24524072153041726, var=3.368891203868511, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s""")
H298 (kcal/mol) = -46.17
S298 (cal/mol*K) = -45.36
G298 (kcal/mol) = -32.65
! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(560), C5F9(809); CF2(43), C5F9(809); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s CF2(43)+C4F7(560)=C5F9(809) 9.761850e+03 2.645 1.304
1788. C5F9(809) C5F9(966) intra_halogen_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+0.5+4.8+7.1
Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(201.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -13.38
! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(809), C5F9(966); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C5F9(809)=C5F9(966) 3.723212e-02 4.168 48.194
1789. OH(6) + C5HF9(967) H2O(2) + C5F9(809) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+6.9+7.0
Arrhenius(A=(34843.3,'m^3/(mol*s)'), n=0.737336, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_N-1CNO-inRing',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_N-1CNO-inRing""")
H298 (kcal/mol) = -18.25
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = -19.38
! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); C5HF9(967), C5F9(809); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_N-1CNO-inRing OH(6)+C5HF9(967)=H2O(2)+C5F9(809) 3.484330e+10 0.737 0.000
1790. CF2(43) + C4HF7(968) C5HF9(957) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+1.0+2.6+2.9
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(227.35,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -57.51
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -45.64
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(957); C4HF7(968), C5HF9(957); ! Estimated from node Root CF2(43)+C4HF7(968)=C5HF9(957) 3.504690e+59 -13.541 54.338 DUPLICATE
1791. C2HF3(370) + C3F6(190) C5HF9(957) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+4.6+5.0+4.7
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(158.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -101.78
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -88.29
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C5HF9(957); C3F6(190), C5HF9(957); ! Estimated from node Root C2HF3(370)+C3F6(190)=C5HF9(957) 3.504690e+59 -13.541 37.879
1792. CHF3(42) + C4F6(969) C5HF9(957) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+2.5+3.7+3.9
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.29
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -56.69
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(969), C5HF9(957); CHF3(42), C5HF9(957); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C4F6(969)=C5HF9(957) 1.051407e+60 -13.541 50.045
1793. CF2(43) + C4HF7(968) C5HF9(957) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-2.6+0.4+2.1
Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(127.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -57.51
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -45.64
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(957); C4HF7(968), C5HF9(957); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF7(968)=C5HF9(957) 6.680180e-05 4.730 30.382 DUPLICATE
1794. HF(38) + C5F8(952) C5HF9(957) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.8+4.7+5.2
Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(36.5219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")
H298 (kcal/mol) = -67.27
S298 (cal/mol*K) = -37.35
G298 (kcal/mol) = -56.13
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(952), C5HF9(957); HF(38), C5HF9(957); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5F8(952)=C5HF9(957) 2.246440e+07 1.448 8.729
1795. CHF(40) + C4F8(970) C5HF9(957) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.6+0.6+2.4
Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(152.95,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -84.72
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = -73.53
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C5HF9(957); C4F8(970), C5HF9(957); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C4F8(970)=C5HF9(957) 2.976990e+01 3.306 36.556
1796. CF2(43) + C4HF7(549) C5HF9(957) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+2.8+3.8+3.8
Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(194.688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -77.48
S298 (cal/mol*K) = -43.43
G298 (kcal/mol) = -64.54
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(957); C4HF7(549), C5HF9(957); ! Estimated from node Root CF2(43)+C4HF7(549)=C5HF9(957) 3.504690e+59 -13.541 46.532
1797. C5HF9(815) C5HF9(957) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+8.7+10.0+10.7
Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -59.54
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -57.04
! Template reaction: Intra_Disproportionation ! Flux pairs: C5HF9(815), C5HF9(957); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C5HF9(815)=C5HF9(957) 7.437000e+08 1.045 15.153
1798. C5HF9(956) C5HF9(957) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+8.0+8.7+9.0
Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad;XH_Rrad_NDe] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -56.45
S298 (cal/mol*K) = -9.51
G298 (kcal/mol) = -53.62
! Template reaction: Intra_Disproportionation ! Flux pairs: C5HF9(956), C5HF9(957); ! Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C5HF9(956)=C5HF9(957) 7.760000e+08 0.311 8.250
1799. F(37) + C5HF8(971) C5HF9(957) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.8+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.63955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -33.42
G298 (kcal/mol) = -92.90
! Template reaction: R_Recombination ! Flux pairs: C5HF8(971), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C5HF8(971)=C5HF9(957) 1.000000e+12 0.000 1.109
1800. F(37) + C5HF8(972) C5HF9(957) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -116.54
S298 (cal/mol*K) = -37.97
G298 (kcal/mol) = -105.22
! Template reaction: R_Recombination ! Flux pairs: C5HF8(972), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. F(37)+C5HF8(972)=C5HF9(957) 1.000000e+12 0.000 0.000
1801. F(37) + C5HF8(973) C5HF9(957) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Multiplied by reaction path degeneracy 2.0 Ea raised from -0.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -116.92
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -105.45
! Template reaction: R_Recombination ! Flux pairs: C5HF8(973), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.3 to 0.0 kJ/mol. F(37)+C5HF8(973)=C5HF9(957) 2.000000e+12 0.000 0.000
1802. F(37) + C5HF8(974) C5HF9(957) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -35.72
G298 (kcal/mol) = -113.92
! Template reaction: R_Recombination ! Flux pairs: C5HF8(974), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C5HF8(974)=C5HF9(957) 1.000000e+12 0.000 0.000
1803. CHF2(82) + C4F7(951) C5HF9(957) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.9+4.7+5.3
Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -7.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -88.89
S298 (cal/mol*K) = -46.99
G298 (kcal/mol) = -74.88
! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C5HF9(957); C4F7(951), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -7.8 to 0.0 kJ/mol. CHF2(82)+C4F7(951)=C5HF9(957) 5.262620e-05 4.712 0.000
1804. C2HF4(69) + C3F5(603) C5HF9(957) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -28.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -107.18
S298 (cal/mol*K) = -50.16
G298 (kcal/mol) = -92.23
! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C5HF9(957); C3F5(603), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.6 to 0.0 kJ/mol. C2HF4(69)+C3F5(603)=C5HF9(957) 2.631310e-05 4.712 0.000
1806. CF3(45) + C4HF6(613) C5HF9(957) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -29.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -108.15
S298 (cal/mol*K) = -47.20
G298 (kcal/mol) = -94.09
! Template reaction: R_Recombination ! Flux pairs: C4HF6(613), C5HF9(957); CF3(45), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.7 to 0.0 kJ/mol. CF3(45)+C4HF6(613)=C5HF9(957) 2.631310e-05 4.712 0.000
1807. C5HF9(975) C5HF9(957) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.6+8.8+9.9
Arrhenius(A=(1.91033e+10,'s^-1'), n=0.827, Ea=(117.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY""")
H298 (kcal/mol) = -57.97
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -56.76
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C5HF9(975), C5HF9(957); ! Estimated from node CCY C5HF9(975)=C5HF9(957) 1.910330e+10 0.827 28.088
1808. C5HF9(957) C5HF9(976) 1,3_sigmatropic_rearrangement
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-1.3+3.8+6.4
Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(288.746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.72
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -9.82
! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C5HF9(957), C5HF9(976); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C5HF9(957)=C5HF9(976) 7.459320e+11 0.639 69.012
1809. F2(78) + C5HF7(977) C5HF9(957) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.7+4.3+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.90106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -133.16
S298 (cal/mol*K) = -34.71
G298 (kcal/mol) = -122.82
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(977), C5HF9(957); F2(78), C5HF9(957); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(977)=C5HF9(957) 1.186544e+02 2.636 1.171
1810. HF(38) + C5F8(945) C5HF9(957) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-5.0-1.6+0.1
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(182.497,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -23.86
S298 (cal/mol*K) = -32.23
G298 (kcal/mol) = -14.26
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(945), C5HF9(957); HF(38), C5HF9(957); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5F8(945)=C5HF9(957) 4.141110e+06 1.297 43.618
1811. CF2(43) + C4HF7(615) C5HF9(957) halocarbene_recombination_double
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.2+5.4+5.6
Arrhenius(A=(3.66533e+06,'cm^3/(mol*s)'), n=1.53, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for CF2 Exact match found for rate rule [CF2] Euclidian distance = 0 family: halocarbene_recombination_double""")
H298 (kcal/mol) = -133.10
S298 (cal/mol*K) = -63.32
G298 (kcal/mol) = -114.23
! Template reaction: halocarbene_recombination_double ! Flux pairs: C4HF7(615), C5HF9(957); CF2(43), C5HF9(957); ! From training reaction 6 used for CF2 ! Exact match found for rate rule [CF2] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C4HF7(615)=C5HF9(957) 3.665329e+06 1.530 0.000
1812. OH(6) + S(978) H2O(2) + C5HF9(957) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.1+7.2
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(7.22711,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -77.66
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -76.21
! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(978), C5HF9(957); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(978)=H2O(2)+C5HF9(957) 2.200000e+13 0.000 1.727
1813. OH(6) + S(979) H2O(2) + C5HF9(957) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(8.62022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")
H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -72.79
! Template reaction: Disproportionation ! Flux pairs: S(979), C5HF9(957); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(979)=H2O(2)+C5HF9(957) 2.200000e+13 0.000 2.060
1814. H2O(2) + C5HF9(957) S(980) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -28.22
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -17.90
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(980); C5HF9(957), S(980); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5HF9(957)=S(980) 5.720901e+02 2.818 55.400
1815. H2O(2) + C5HF9(957) S(981) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-6.9-2.4+0.0
Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -18.23
S298 (cal/mol*K) = -35.58
G298 (kcal/mol) = -7.62
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(981); C5HF9(957), S(981); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5HF9(957)=S(981) 5.720901e+02 2.818 55.400
1816. CF2(43) + S(982) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.8-13.5-6.8-3.3
Arrhenius(A=(8.91164e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(293); S(982), S(293); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 4.0 CF2(43)+S(982)=S(293) 8.911640e-01 3.599 83.460 DUPLICATE
1817. C2F6(53) + S(302) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.1+3.6+3.8
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(221.409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -61.02
S298 (cal/mol*K) = -39.10
G298 (kcal/mol) = -49.37
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(293); C2F6(53), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+S(302)=S(293) 2.102814e+60 -13.541 52.918
1819. S(303) + C4F8(127) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+2.2+3.6+3.7
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -53.93
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), S(293); S(303), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(303)+C4F8(127)=S(293) 1.051407e+60 -13.541 51.047
1820. C3F8(126) + S(304) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+2.5+3.8+4.0
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.967,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -64.89
S298 (cal/mol*K) = -39.56
G298 (kcal/mol) = -53.10
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(293); C3F8(126), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C3F8(126)+S(304)=S(293) 2.102814e+60 -13.541 51.378
1821. S(306) + C5F10(129) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+2.4+3.6+3.7
Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(206.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), S(293); S(306), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+C5F10(129)=S(293) 7.009380e+59 -13.541 49.434
1822. S(307) + C4F10(132) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+2.7+4.0+4.1
Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -68.14
S298 (cal/mol*K) = -36.66
G298 (kcal/mol) = -57.21
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(293); C4F10(132), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(307)+C4F10(132)=S(293) 2.102814e+60 -13.541 50.104
1823. CF4(44) + S(305) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+2.0+3.5+3.7
Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(305), S(293); CF4(44), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+S(305)=S(293) 1.401876e+60 -13.541 52.624
1824. C2F4(142) + S(631) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+2.8+3.9+4.0
Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(293); S(631), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(631)=S(293) 1.051407e+60 -13.541 48.658
1825. CHF(40) + S(983) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.5-0.6+0.9
Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(131.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(293); S(983), S(293); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(983)=S(293) 2.125530e-01 3.341 31.320
1826. CF2(43) + S(982) S(293) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-9.6-4.3-1.5
Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(273.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(293); S(982), S(293); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(982)=S(293) 4.007460e+00 3.355 65.367 DUPLICATE
1827. F(37) + S(683) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.99196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57
! Template reaction: R_Recombination ! Flux pairs: S(683), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(683)=S(293) 1.000000e+12 0.000 0.715
1828. F(37) + S(681) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.8
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.67367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86
! Template reaction: R_Recombination ! Flux pairs: S(681), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(681)=S(293) 1.000000e+12 0.000 1.595
1829. F(37) + S(680) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40
! Template reaction: R_Recombination ! Flux pairs: S(680), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(680)=S(293) 1.000000e+12 0.000 1.025
1830. F(37) + S(682) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.79143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87
! Template reaction: R_Recombination ! Flux pairs: S(682), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(682)=S(293) 1.000000e+12 0.000 0.428
1831. F(37) + S(684) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+8.9+8.8+8.8
Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")
H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48
! Template reaction: R_Recombination ! Flux pairs: S(684), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(684)=S(293) 1.528870e+16 -0.421 0.000
1832. F(37) + S(637) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77
! Template reaction: R_Recombination ! Flux pairs: S(637), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(637)=S(293) 1.000000e+12 0.000 0.000
1833. OH(6) + S(984) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18
! Template reaction: R_Recombination ! Flux pairs: OH(6), S(293); S(984), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(984)=S(293) 7.700000e+13 0.000 0.000
1834. H(3) + S(985) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71
! Template reaction: R_Recombination ! Flux pairs: H(3), S(293); S(985), S(293); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(985)=S(293) 2.210370e+12 0.350 0.000
1835. C3F7(147) + S(323) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.3+4.9
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(3.67879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")
H298 (kcal/mol) = -79.86
S298 (cal/mol*K) = -45.67
G298 (kcal/mol) = -66.25
! Template reaction: R_Recombination ! Flux pairs: S(323), S(293); C3F7(147), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C3F7(147)+S(323)=S(293) 2.631310e-05 4.712 0.879
1837. S(325) + C4F9(145) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -82.81
S298 (cal/mol*K) = -45.70
G298 (kcal/mol) = -69.20
! Template reaction: R_Recombination ! Flux pairs: S(325), S(293); C4F9(145), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.2 to 0.0 kJ/mol. S(325)+C4F9(145)=S(293) 2.631310e-05 4.712 0.000
1838. CH2FO(326) + C5F11(149) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(293); C5F11(149), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+C5F11(149)=S(293) 2.631310e-05 4.712 0.000
1839. CF3(45) + S(314) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.6+4.4+5.0
Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -8.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -46.39
G298 (kcal/mol) = -75.34
! Template reaction: R_Recombination ! Flux pairs: S(314), S(293); CF3(45), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.1 to 0.0 kJ/mol. CF3(45)+S(314)=S(293) 2.631310e-05 4.712 0.000
1840. H(3) + S(986) S(293) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05
! Template reaction: R_Recombination ! Flux pairs: S(986), S(293); H(3), S(293); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(986)=S(293) 1.000000e+13 0.000 0.000
1841. S(293) S(572) 1,2_XY_interchange
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-2.3+2.9+5.5
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84
! Template reaction: 1,2_XY_interchange ! Flux pairs: S(293), S(572); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(293)=S(572) 2.000000e+13 0.000 71.463
1842. OF(330) + S(987) S(293) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.2-2.7-0.3
Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(987), S(293); OF(330), S(293); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(987)=S(293) 2.860451e+02 2.818 55.400
1843. CHFCF2(55) + S(988) S(293) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(293); S(988), S(293); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(988)=S(293) 1.790000e-05 3.970 78.700
1844. HF(38) + S(989) S(293) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-3.1-0.2+1.3
Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(989), S(293); HF(38), S(293); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(989)=S(293) 1.091560e+05 1.865 35.280
1845. F2(78) + S(990) S(293) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.3348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.26
S298 (cal/mol*K) = -38.58
G298 (kcal/mol) = -112.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(990), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(990)=S(293) 1.186544e+02 2.636 1.753
1846. F2(78) + S(991) S(293) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(991), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(991)=S(293) 1.186544e+02 2.636 1.829
1847. F2(78) + S(992) S(293) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.96823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(992), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(992)=S(293) 1.186544e+02 2.636 1.665
1848. F2(78) + S(993) S(293) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.6+4.2+4.6
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(993), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(993)=S(293) 1.186544e+02 2.636 1.700
1849. F2(78) + S(661) S(293) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.0+4.4+4.8
Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(661), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(661)=S(293) 1.186544e+02 2.636 0.000
1850. HF(38) + S(994) S(293) XY_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-5.8-2.2-0.3
Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76
! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(994), S(293); HF(38), S(293); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(994)=S(293) 4.141110e+06 1.297 47.286
1851. S(293) HF(38) + CHFO(47) + C5F10(274) XY_elimination_hydroxyl
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.0+1.3+5.5+7.6
Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(229.914,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 24.86
S298 (cal/mol*K) = 73.18
G298 (kcal/mol) = 3.05
! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(293), HF(38); S(293), C5F10(274); S(293), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(293)=HF(38)+CHFO(47)+C5F10(274) 1.772046e+10 1.028 54.951